7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C22H23ClN2O3 — CID 42501265

IUPAC7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1ccc[nH]1)C2
InChIInChI=1S/C22H23ClN2O3/c1-26-20-6-5-17(23)12-19(20)15-10-16-13-25(14-18-4-3-7-24-18)8-9-28-22(16)21(11-15)27-2/h3-7,10-12,24H,8-9,13-14H2,1-2H3
InChIKeyNUYAYXGELXNHGM-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.75
Rot. Bonds5

About 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42501265) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42501265
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1ccc[nH]1)C2
InChIInChI=1S/C22H23ClN2O3/c1-26-20-6-5-17(23)12-19(20)15-10-16-13-25(14-18-4-3-7-24-18)8-9-28-22(16)21(11-15)27-2/h3-7,10-12,24H,8-9,13-14H2,1-2H3
InChIKeyNUYAYXGELXNHGM-UHFFFAOYSA-N
XLogP4.75
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine 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

7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42189525
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42325954
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260
1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
CID 25294662
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
(4S)-1-[2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 26332502
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42501265) is 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1ccc[nH]1)C2.
What is the InChIKey of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NUYAYXGELXNHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-26-20-6-5-17(23)12-19(20)15-10-16-13-25(14-18-4-3-7-24-18)8-9-28-22(16)21(11-15)27-2/h3-7,10-12,24H,8-9,13-14H2,1-2H3.
What are the key properties of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 398.89 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42501265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).