tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C36H47FN6O8S — CID 67289529

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C36H47FN6O8S/c1-5-25-31(40-29-24(37)13-11-15-26(29)38-25)50-22-18-28-30(44)41-36(33(46)42-52(48,49)23-16-17-23)19-21(36)12-9-7-6-8-10-14-27(32(45)43(28)20-22)39-34(47)51-35(2,3)4/h9,11-13,15,21-23,27-28H,5-8,10,14,16-20H2,1-4H3,(H,39,47)(H,41,44)(H,42,46)/b12-9-/t21-,22-,27+,28+,36-/m1/s1
InChIKeyLRDNNDDWGVECIW-MXBCBCQPSA-N
MW742.87 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-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-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 67289529) has the molecular formula C36H47FN6O8S and a molecular weight of 742.87 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID67289529
Molecular FormulaC36H47FN6O8S
Molecular Weight742.87 g/mol
Exact Mass742.32
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C36H47FN6O8S/c1-5-25-31(40-29-24(37)13-11-15-26(29)38-25)50-22-18-28-30(44)41-36(33(46)42-52(48,49)23-16-17-23)19-21(36)12-9-7-6-8-10-14-27(32(45)43(28)20-22)39-34(47)51-35(2,3)4/h9,11-13,15,21-23,27-28H,5-8,10,14,16-20H2,1-4H3,(H,39,47)(H,41,44)(H,42,46)/b12-9-/t21-,22-,27+,28+,36-/m1/s1
InChIKeyLRDNNDDWGVECIW-MXBCBCQPSA-N
XLogP3.58
TPSA185.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.87
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 123230527
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-(4,5-dimethyl-3H-1,2-oxazol-2-yl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67290332
tert-butyl N-[(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164622966
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123189193
(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-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 163491716
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643542
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-[(4-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67289757
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25160694
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-ethylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70215216
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 70215248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 67289529) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is LRDNNDDWGVECIW-MXBCBCQPSA-N. The full InChI is InChI=1S/C36H47FN6O8S/c1-5-25-31(40-29-24(37)13-11-15-26(29)38-25)50-22-18-28-30(44)41-36(33(46)42-52(48,49)23-16-17-23)19-21(36)12-9-7-6-8-10-14-27(32(45)43(28)20-22)39-34(47)51-35(2,3)4/h9,11-13,15,21-23,27-28H,5-8,10,14,16-20H2,1-4H3,(H,39,47)(H,41,44)(H,42,46)/b12-9-/t21-,22-,27+,28+,36-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-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-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 742.87 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 67289529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).