(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176541) has the molecular formula C37H42FN3O7S and a molecular weight of 691.82 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	58176541
Molecular Formula	C37H42FN3O7S
Molecular Weight	691.82 g/mol
Exact Mass	691.27
IUPAC Name	(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6o5)CN4C(=O)[C@@H](Cc4cccc(F)c4)CCCCC/C=C\[C@H]2C3)CC1
InChI	InChI=1S/C37H42FN3O7S/c1-36(16-17-36)49(45,46)40-34(44)37-21-26(37)12-6-4-2-3-5-11-25(18-24-10-9-13-27(38)19-24)33(43)41-23-28(20-30(41)31(42)22-37)47-35-39-29-14-7-8-15-32(29)48-35/h6-10,12-15,19,25-26,28,30H,2-5,11,16-18,20-23H2,1H3,(H,40,44)/b12-6-/t25-,26+,28-,30+,37-/m1/s1
InChIKey	ALKFZAIYQAHQJD-IPHHIHPRSA-N
XLogP	5.66
TPSA	135.88 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176541) is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6o5)CN4C(=O)[C@@H](Cc4cccc(F)c4)CCCCC/C=C\[C@H]2C3)CC1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ALKFZAIYQAHQJD-IPHHIHPRSA-N. The full InChI is InChI=1S/C37H42FN3O7S/c1-36(16-17-36)49(45,46)40-34(44)37-21-26(37)12-6-4-2-3-5-11-25(18-24-10-9-13-27(38)19-24)33(43)41-23-28(20-30(41)31(42)22-37)47-35-39-29-14-7-8-15-32(29)48-35/h6-10,12-15,19,25-26,28,30H,2-5,11,16-18,20-23H2,1H3,(H,40,44)/b12-6-/t25-,26+,28-,30+,37-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 691.82 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).