(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H42FN7O7S — CID 71041932

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5c5ccccc45)CN3C2=O)n1
InChIInChI=1S/C39H42FN7O7S/c1-46-18-17-30(44-46)34(48)41-31-12-6-4-2-3-5-9-23-21-39(23,38(51)45-55(52,53)26-14-15-26)43-35(49)33-20-25(22-47(33)37(31)50)54-36-29-11-8-7-10-27(29)28-16-13-24(40)19-32(28)42-36/h5,7-11,13,16-19,23,25-26,31,33H,2-4,6,12,14-15,20-22H2,1H3,(H,41,48)(H,43,49)(H,45,51)/b9-5-/t23-,25-,31+,33+,39-/m1/s1
InChIKeyRMVNFDBGLJBKBC-LPGHMPCFSA-N
MW771.87 g/mol
LogP3.41
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71041932) has the molecular formula C39H42FN7O7S and a molecular weight of 771.87 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID71041932
Molecular FormulaC39H42FN7O7S
Molecular Weight771.87 g/mol
Exact Mass771.29
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5c5ccccc45)CN3C2=O)n1
InChIInChI=1S/C39H42FN7O7S/c1-46-18-17-30(44-46)34(48)41-31-12-6-4-2-3-5-9-23-21-39(23,38(51)45-55(52,53)26-14-15-26)43-35(49)33-20-25(22-47(33)37(31)50)54-36-29-11-8-7-10-27(29)28-16-13-24(40)19-32(28)42-36/h5,7-11,13,16-19,23,25-26,31,33H,2-4,6,12,14-15,20-22H2,1H3,(H,41,48)(H,43,49)(H,45,51)/b9-5-/t23-,25-,31+,33+,39-/m1/s1
InChIKeyRMVNFDBGLJBKBC-LPGHMPCFSA-N
XLogP3.41
TPSA181.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.87
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 46840877
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3,9-difluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 68501473
(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 156758066
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 67298936
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(9-fluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-5-carboxamide
CID 71042003
(1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67984139
14-amino-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 77463026
(7Z)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643436
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 67288062
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643501
5-cyclopropyl-N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 140643576
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
CID 67290542

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71041932) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(F)ccc5c5ccccc45)CN3C2=O)n1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is RMVNFDBGLJBKBC-LPGHMPCFSA-N. The full InChI is InChI=1S/C39H42FN7O7S/c1-46-18-17-30(44-46)34(48)41-31-12-6-4-2-3-5-9-23-21-39(23,38(51)45-55(52,53)26-14-15-26)43-35(49)33-20-25(22-47(33)37(31)50)54-36-29-11-8-7-10-27(29)28-16-13-24(40)19-32(28)42-36/h5,7-11,13,16-19,23,25-26,31,33H,2-4,6,12,14-15,20-22H2,1H3,(H,41,48)(H,43,49)(H,45,51)/b9-5-/t23-,25-,31+,33+,39-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 771.87 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71041932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).