(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C29H31F5N6O3 — CID 177333511

About (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333511) has the molecular formula C29H31F5N6O3 and a molecular weight of 606.60 g/mol. Its IUPAC name is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

• Compound Name: (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• PubChem CID: 177333511
• Molecular Formula: C29H31F5N6O3
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.24
• IUPAC Name: (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
• SMILES: C/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2cccnc2CO)O[C@@H](C)CCN1
• InChI: InChI=1S/C29H31F5N6O3/c1-4-17-12-39-27(42)21-26(38-11-16-6-5-8-37-20(16)13-41)24(31)25(40-28(21)43-14(2)7-9-36-17)18-10-19(35)23(30)15(3)22(18)29(32,33)34/h4-6,8,10,14,36,41H,7,9,11-13,35H2,1-3H3,(H,38,40)(H,39,42)/b17-4-/t14-/m0/s1
• InChIKey: QECPICQFDFAWQK-SQPSEHPSSA-N
• XLogP: 4.83
• TPSA: 134.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The IUPAC name of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333511) is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

What is the SMILES notation for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The canonical SMILES for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is C/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2cccnc2CO)O[C@@H](C)CCN1.

What is the InChIKey of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

The InChIKey is QECPICQFDFAWQK-SQPSEHPSSA-N. The full InChI is InChI=1S/C29H31F5N6O3/c1-4-17-12-39-27(42)21-26(38-11-16-6-5-8-37-20(16)13-41)24(31)25(40-28(21)43-14(2)7-9-36-17)18-10-19(35)23(30)15(3)22(18)29(32,33)34/h4-6,8,10,14,36,41H,7,9,11-13,35H2,1-3H3,(H,38,40)(H,39,42)/b17-4-/t14-/m0/s1.

What are the key properties of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?

(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 606.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-12-[[2-(hydroxymethyl)-3-pyridinyl]methylamino]-3-methyl-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).