(1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123894450) has the molecular formula C39H45FN4O6S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	123894450
Molecular Formula	C39H45FN4O6S2
Molecular Weight	748.94 g/mol
Exact Mass	748.28
IUPAC Name	(1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	Cc1cc(F)cc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc(-c5ccccc5)cs4)CN3C2=O)c1
InChI	InChI=1S/C39H45FN4O6S2/c1-25-17-28(40)19-29(18-25)41-31-14-10-5-3-4-9-13-27-21-39(27,36(47)43-52(48,49)38(2)15-16-38)22-34(45)33-20-30(23-44(33)35(31)46)50-37-42-32(24-51-37)26-11-7-6-8-12-26/h6-9,11-13,17-19,24,27,30-31,33,41H,3-5,10,14-16,20-23H2,1-2H3,(H,43,47)/b13-9-/t27-,30-,31+,33+,39-/m1/s1
InChIKey	NQYSKQFQEVKPGK-VQGGRTSPSA-N
XLogP	6.57
TPSA	134.77 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.94
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123894450) is (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cc(F)cc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc(-c5ccccc5)cs4)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NQYSKQFQEVKPGK-VQGGRTSPSA-N. The full InChI is InChI=1S/C39H45FN4O6S2/c1-25-17-28(40)19-29(18-25)41-31-14-10-5-3-4-9-13-27-21-39(27,36(47)43-52(48,49)38(2)15-16-38)22-34(45)33-20-30(23-44(33)35(31)46)50-37-42-32(24-51-37)26-11-7-6-8-12-26/h6-9,11-13,17-19,24,27,30-31,33,41H,3-5,10,14-16,20-23H2,1-2H3,(H,43,47)/b13-9-/t27-,30-,31+,33+,39-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 748.94 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-(3-fluoro-5-methylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[(4-phenyl-1,3-thiazol-2-yl)oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123894450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).