2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide

C33H38ClFN4O3 — CID 25133330

IUPAC2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide
SMILESCOc1cc(C(=O)N2CC[C@@]3(CCC(NCCN(C)C)C3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C33H38ClFN4O3/c1-38(2)17-15-36-25-12-13-33(21-25)14-16-39(29-7-5-4-6-23(29)20-33)32(41)22-8-11-28(30(18-22)42-3)37-31(40)26-19-24(35)9-10-27(26)34/h4-11,18-19,25,36H,12-17,20-21H2,1-3H3,(H,37,40)/t25?,33-/m0/s1
InChIKeyXBBMCPJOXHDYBD-ZEWJHAJUSA-N
MW593.14 g/mol
LogP6.02
Rot. Bonds8

About 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide

2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide (PubChem CID 25133330) has the molecular formula C33H38ClFN4O3 and a molecular weight of 593.14 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide
PubChem CID25133330
Molecular FormulaC33H38ClFN4O3
Molecular Weight593.14 g/mol
Exact Mass592.26
IUPAC Name2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide
SMILESCOc1cc(C(=O)N2CC[C@@]3(CCC(NCCN(C)C)C3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C33H38ClFN4O3/c1-38(2)17-15-36-25-12-13-33(21-25)14-16-39(29-7-5-4-6-23(29)20-33)32(41)22-8-11-28(30(18-22)42-3)37-31(40)26-19-24(35)9-10-27(26)34/h4-11,18-19,25,36H,12-17,20-21H2,1-3H3,(H,37,40)/t25?,33-/m0/s1
InChIKeyXBBMCPJOXHDYBD-ZEWJHAJUSA-N
XLogP6.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.14
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

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
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
2-chloro-N-[4-[(3'E,4R)-3'-ethylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide
CID 71044286
N-[4-[(4R)-3'-(2-amino-2-oxoethylidene)spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-2-chloro-5-fluorobenzamide
CID 69174914
ethyl 2-[1-[4-[(2-chloro-5-fluorobenzoyl)amino]benzoyl]-2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1'-yl]acetate
CID 24758766
[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride
CID 70064564
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone
CID 142106724
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70064171
2,5-dichloro-N-(4-fluoro-2-methoxyphenyl)pyridine-4-carboxamide
CID 114918264
2-chloro-5-fluoro-N-[4-[(2'E)-2'-hydrazinylidenespiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]benzamide;2-chloro-5-fluoro-N-[4-(2'-oxospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl)phenyl]benzamide;hydrazine
CID 172928438
5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide
CID 25129938

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?
The IUPAC name of 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide (CID 25133330) is 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide is COc1cc(C(=O)N2CC[C@@]3(CCC(NCCN(C)C)C3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?
The InChIKey is XBBMCPJOXHDYBD-ZEWJHAJUSA-N. The full InChI is InChI=1S/C33H38ClFN4O3/c1-38(2)17-15-36-25-12-13-33(21-25)14-16-39(29-7-5-4-6-23(29)20-33)32(41)22-8-11-28(30(18-22)42-3)37-31(40)26-19-24(35)9-10-27(26)34/h4-11,18-19,25,36H,12-17,20-21H2,1-3H3,(H,37,40)/t25?,33-/m0/s1.
What are the key properties of 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide?
2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide has a molecular weight of 593.14 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4R)-3'-[2-(dimethylamino)ethylamino]spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]-2-methoxyphenyl]-5-fluorobenzamide is sourced from PubChem (CID 25133330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).