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

C30H29ClFN3O4 — CID 87761783

IUPAC2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide
SMILESCON=C1CC[C@@]2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)c(OC)c3)c3ccccc3C2)C1
InChIInChI=1S/C30H29ClFN3O4/c1-38-27-15-19(7-10-25(27)33-28(36)23-16-21(32)8-9-24(23)31)29(37)35-14-13-30(12-11-22(18-30)34-39-2)17-20-5-3-4-6-26(20)35/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,36)/t30-/m0/s1
InChIKeyRGWCMCWZPVRDIS-PMERELPUSA-N
MW550.03 g/mol
LogP6.51
Rot. Bonds5

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

2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide (PubChem CID 87761783) has the molecular formula C30H29ClFN3O4 and a molecular weight of 550.03 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide
PubChem CID87761783
Molecular FormulaC30H29ClFN3O4
Molecular Weight550.03 g/mol
Exact Mass549.18
IUPAC Name2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide
SMILESCON=C1CC[C@@]2(CCN(C(=O)c3ccc(NC(=O)c4cc(F)ccc4Cl)c(OC)c3)c3ccccc3C2)C1
InChIInChI=1S/C30H29ClFN3O4/c1-38-27-15-19(7-10-25(27)33-28(36)23-16-21(32)8-9-24(23)31)29(37)35-14-13-30(12-11-22(18-30)34-39-2)17-20-5-3-4-6-26(20)35/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,36)/t30-/m0/s1
InChIKeyRGWCMCWZPVRDIS-PMERELPUSA-N
XLogP6.51
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[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'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide (CID 87761783) is 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[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'-methoxyiminospiro[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'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide is CON=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'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide?
The InChIKey is RGWCMCWZPVRDIS-PMERELPUSA-N. The full InChI is InChI=1S/C30H29ClFN3O4/c1-38-27-15-19(7-10-25(27)33-28(36)23-16-21(32)8-9-24(23)31)29(37)35-14-13-30(12-11-22(18-30)34-39-2)17-20-5-3-4-6-26(20)35/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,33,36)/t30-/m0/s1.
What are the key properties of 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide?
2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide has a molecular weight of 550.03 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[2-methoxy-4-[(4R)-3'-methoxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 87761783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).