(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

C25H26ClF2N3O4 — CID 90328356

About (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (PubChem CID 90328356) has the molecular formula C25H26ClF2N3O4 and a molecular weight of 505.95 g/mol. Its IUPAC name is (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
• PubChem CID: 90328356
• Molecular Formula: C25H26ClF2N3O4
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.16
• IUPAC Name: (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3Cl)c1=O)C[C@H]1[C@@H]3CC[C@@H](C3)N1C2=O
• InChI: InChI=1S/C25H26ClF2N3O4/c1-2-3-6-35-23-21-25(34)31-15-5-4-13(7-15)20(31)12-30(21)11-17(22(23)32)24(33)29-10-16-18(26)8-14(27)9-19(16)28/h8-9,11,13,15,20H,2-7,10,12H2,1H3,(H,29,33)/t13-,15+,20+/m1/s1
• InChIKey: LXMJALYLNSGIHQ-AFBRZQFHSA-N
• XLogP: 3.90
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The IUPAC name of (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (CID 90328356) is (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3Cl)c1=O)C[C@H]1[C@@H]3CC[C@@H](C3)N1C2=O.

What is the InChIKey of (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The InChIKey is LXMJALYLNSGIHQ-AFBRZQFHSA-N. The full InChI is InChI=1S/C25H26ClF2N3O4/c1-2-3-6-35-23-21-25(34)31-15-5-4-13(7-15)20(31)12-30(21)11-17(22(23)32)24(33)29-10-16-18(26)8-14(27)9-19(16)28/h8-9,11,13,15,20H,2-7,10,12H2,1H3,(H,29,33)/t13-,15+,20+/m1/s1.

What are the key properties of (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide has a molecular weight of 505.95 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 90328356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).