7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C27H25ClN2O3 — CID 42189525

IUPAC7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1cccc3cccnc13)C2
InChIInChI=1S/C27H25ClN2O3/c1-31-24-9-8-22(28)15-23(24)20-13-21-17-30(11-12-33-27(21)25(14-20)32-2)16-19-6-3-5-18-7-4-10-29-26(18)19/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeySMWYCFQQHRLFBN-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.97
Rot. Bonds5

About 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42189525) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42189525
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1cccc3cccnc13)C2
InChIInChI=1S/C27H25ClN2O3/c1-31-24-9-8-22(28)15-23(24)20-13-21-17-30(11-12-33-27(21)25(14-20)32-2)16-19-6-3-5-18-7-4-10-29-26(18)19/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeySMWYCFQQHRLFBN-UHFFFAOYSA-N
XLogP5.97
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42501265
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
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
1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 26274815
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
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-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26275634
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42189525) is 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1cccc3cccnc13)C2.
What is the InChIKey of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SMWYCFQQHRLFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-31-24-9-8-22(28)15-23(24)20-13-21-17-30(11-12-33-27(21)25(14-20)32-2)16-19-6-3-5-18-7-4-10-29-26(18)19/h3-10,13-15H,11-12,16-17H2,1-2H3.
What are the key properties of 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 460.96 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42189525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).