(11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C29H35FN4O6 — CID 133076058

About (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133076058) has the molecular formula C29H35FN4O6 and a molecular weight of 554.62 g/mol. Its IUPAC name is (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133076058
• Molecular Formula: C29H35FN4O6
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.25
• IUPAC Name: (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N(C)CC1=O
• InChI: InChI=1S/C29H35FN4O6/c1-33-12-15-40-24-9-4-3-8-22(24)27(37)32-23(17-25(35)34(2)18-26(33)36)28(38)31-19-29(10-13-39-14-11-29)20-6-5-7-21(30)16-20/h3-9,16,23H,10-15,17-19H2,1-2H3,(H,31,38)(H,32,37)/t23-/m0/s1
• InChIKey: AKRBLFHAYFWTIQ-QHCPKHFHSA-N
• XLogP: 1.49
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133076058) is (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N(C)CC1=O.

What is the InChIKey of (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is AKRBLFHAYFWTIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35FN4O6/c1-33-12-15-40-24-9-4-3-8-22(24)27(37)32-23(17-25(35)34(2)18-26(33)36)28(38)31-19-29(10-13-39-14-11-29)20-6-5-7-21(30)16-20/h3-9,16,23H,10-15,17-19H2,1-2H3,(H,31,38)(H,32,37)/t23-/m0/s1.

What are the key properties of (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133076058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).