2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide

C30H28ClFN2O3 — CID 67569906

About 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide

2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide (PubChem CID 67569906) has the molecular formula C30H28ClFN2O3 and a molecular weight of 519.02 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide
• PubChem CID: 67569906
• Molecular Formula: C30H28ClFN2O3
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide
• SMILES: C=C1CC[C@@]2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)c(OC)c3)c3ccccc3C2)C1
• InChI: InChI=1S/C30H28ClFN2O3/c1-19-11-12-30(17-19)13-14-34(26-6-4-3-5-21(26)18-30)29(36)20-7-10-25(27(15-20)37-2)33-28(35)23-16-22(32)8-9-24(23)31/h3-10,15-16H,1,11-14,17-18H2,2H3,(H,33,35)/t30-/m1/s1
• InChIKey: YFVWKNUXFRIMKD-SSEXGKCCSA-N
• XLogP: 7.06
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide?

The IUPAC name of 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide (CID 67569906) is 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide?

The canonical SMILES for 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide is C=C1CC[C@@]2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)c(OC)c3)c3ccccc3C2)C1.

What is the InChIKey of 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide?

The InChIKey is YFVWKNUXFRIMKD-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H28ClFN2O3/c1-19-11-12-30(17-19)13-14-34(26-6-4-3-5-21(26)18-30)29(36)20-7-10-25(27(15-20)37-2)33-28(35)23-16-22(32)8-9-24(23)31/h3-10,15-16H,1,11-14,17-18H2,2H3,(H,33,35)/t30-/m1/s1.

What are the key properties of 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide?

2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide has a molecular weight of 519.02 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 67569906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).