(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide

C27H22ClF2N3O4 — CID 155145791

About (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide

(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide (PubChem CID 155145791) has the molecular formula C27H22ClF2N3O4 and a molecular weight of 525.94 g/mol. Its IUPAC name is (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
• PubChem CID: 155145791
• Molecular Formula: C27H22ClF2N3O4
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.13
• IUPAC Name: (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
• SMILES: O=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCC=C[C@H]2C1
• InChI: InChI=1S/C27H22ClF2N3O4/c28-21-20(29)10-9-17(22(21)30)12-31-26(35)19-14-33-18-8-4-5-11-32(13-18)27(36)23(33)25(24(19)34)37-15-16-6-2-1-3-7-16/h1-4,6-10,14,18H,5,11-13,15H2,(H,31,35)/t18-/m0/s1
• InChIKey: VNKYKNCJFIIPKK-SFHVURJKSA-N
• XLogP: 4.25
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

The IUPAC name of (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide (CID 155145791) is (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide.

What is the SMILES notation for (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

The canonical SMILES for (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide is O=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCC=C[C@H]2C1.

What is the InChIKey of (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

The InChIKey is VNKYKNCJFIIPKK-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22ClF2N3O4/c28-21-20(29)10-9-17(22(21)30)12-31-26(35)19-14-33-18-8-4-5-11-32(13-18)27(36)23(33)25(24(19)34)37-15-16-6-2-1-3-7-16/h1-4,6-10,14,18H,5,11-13,15H2,(H,31,35)/t18-/m0/s1.

What are the key properties of (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?

(1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide has a molecular weight of 525.94 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide is sourced from PubChem (CID 155145791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).