tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole

C66H85ClF2N10O18S2 — CID 157437414

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(F)cc4o3)CN2C1=O.Fc1ccc2nc(Cl)oc2c1
InChIInChI=1S/C33H42FN5O9S.C26H40N4O8S.C7H3ClFNO/c1-32(2,3)48-30(43)35-24-10-8-6-4-5-7-9-19-17-33(19,29(42)38-49(44,45)22-12-13-22)37-27(40)25-16-21(18-39(25)28(24)41)46-31-36-23-14-11-20(34)15-26(23)47-31;1-25(2,3)38-24(35)27-19-10-8-6-4-5-7-9-16-14-26(16,23(34)29-39(36,37)18-11-12-18)28-21(32)20-13-17(31)15-30(20)22(19)33;8-7-10-5-2-1-4(9)3-6(5)11-7/h7,9,11,14-15,19,21-22,24-25H,4-6,8,10,12-13,16-18H2,1-3H3,(H,35,43)(H,37,40)(H,38,42);7,9,16-20,31H,4-6,8,10-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34);1-3H/b2*9-7-;/t19-,21-,24+,25+,33-;16-,17-,19+,20+,26-;/m11./s1
InChIKeyBRGQWHFKJZMUBR-WXTDZCFBSA-N
MW1444.04 g/mol
LogP6.68
Rot. Bonds10

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole (PubChem CID 157437414) has the molecular formula C66H85ClF2N10O18S2 and a molecular weight of 1444.04 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole
PubChem CID157437414
Molecular FormulaC66H85ClF2N10O18S2
Molecular Weight1444.04 g/mol
Exact Mass1442.51
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(F)cc4o3)CN2C1=O.Fc1ccc2nc(Cl)oc2c1
InChIInChI=1S/C33H42FN5O9S.C26H40N4O8S.C7H3ClFNO/c1-32(2,3)48-30(43)35-24-10-8-6-4-5-7-9-19-17-33(19,29(42)38-49(44,45)22-12-13-22)37-27(40)25-16-21(18-39(25)28(24)41)46-31-36-23-14-11-20(34)15-26(23)47-31;1-25(2,3)38-24(35)27-19-10-8-6-4-5-7-9-16-14-26(16,23(34)29-39(36,37)18-11-12-18)28-21(32)20-13-17(31)15-30(20)22(19)33;8-7-10-5-2-1-4(9)3-6(5)11-7/h7,9,11,14-15,19,21-22,24-25H,4-6,8,10,12-13,16-18H2,1-3H3,(H,35,43)(H,37,40)(H,38,42);7,9,16-20,31H,4-6,8,10-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34);1-3H/b2*9-7-;/t19-,21-,24+,25+,33-;16-,17-,19+,20+,26-;/m11./s1
InChIKeyBRGQWHFKJZMUBR-WXTDZCFBSA-N
XLogP6.68
TPSA383.48 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001444.04
LogP ≤ 56.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91131846
2-chloro-5-fluoro-1,3-benzoxazole;(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 160827968
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-methyl-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-4-methyl-1,3-benzoxazole
CID 160698321
(1S,4R,6S,7Z,14S,18R)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70213959
tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-fluoro-8-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 44511652
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123247077
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192248
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192242
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(8-fluoro-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123166343
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide
CID 159045820
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
tert-butyl N-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole (CID 157437414) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccc(F)cc4o3)CN2C1=O.Fc1ccc2nc(Cl)oc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole?
The InChIKey is BRGQWHFKJZMUBR-WXTDZCFBSA-N. The full InChI is InChI=1S/C33H42FN5O9S.C26H40N4O8S.C7H3ClFNO/c1-32(2,3)48-30(43)35-24-10-8-6-4-5-7-9-19-17-33(19,29(42)38-49(44,45)22-12-13-22)37-27(40)25-16-21(18-39(25)28(24)41)46-31-36-23-14-11-20(34)15-26(23)47-31;1-25(2,3)38-24(35)27-19-10-8-6-4-5-7-9-16-14-26(16,23(34)29-39(36,37)18-11-12-18)28-21(32)20-13-17(31)15-30(20)22(19)33;8-7-10-5-2-1-4(9)3-6(5)11-7/h7,9,11,14-15,19,21-22,24-25H,4-6,8,10,12-13,16-18H2,1-3H3,(H,35,43)(H,37,40)(H,38,42);7,9,16-20,31H,4-6,8,10-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34);1-3H/b2*9-7-;/t19-,21-,24+,25+,33-;16-,17-,19+,20+,26-;/m11./s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole has a molecular weight of 1444.04 g/mol, XLogP of 6.68, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(6-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;2-chloro-6-fluoro-1,3-benzoxazole is sourced from PubChem (CID 157437414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).