7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H22ClN3O2 — CID 122180281

IUPAC7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2ccc3cccc(Cl)c32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22ClN3O2/c1-29-22-13-20(28-9-7-18-5-2-6-21(25)23(18)28)12-19-16-27(10-11-30-24(19)22)15-17-4-3-8-26-14-17/h2-9,12-14H,10-11,15-16H2,1H3
InChIKeySYTCTLNEASOHAV-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.08
Rot. Bonds4

About 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180281) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180281
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2ccc3cccc(Cl)c32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22ClN3O2/c1-29-22-13-20(28-9-7-18-5-2-6-21(25)23(18)28)12-19-16-27(10-11-30-24(19)22)15-17-4-3-8-26-14-17/h2-9,12-14H,10-11,15-16H2,1H3
InChIKeySYTCTLNEASOHAV-UHFFFAOYSA-N
XLogP5.08
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

7-(1-benzothiophen-2-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180263
9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553034
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 26282048
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882
4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42480217
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 167277885
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42189525

Frequently Asked Questions

What is the IUPAC name of 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180281) is 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-n2ccc3cccc(Cl)c32)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SYTCTLNEASOHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-29-22-13-20(28-9-7-18-5-2-6-21(25)23(18)28)12-19-16-27(10-11-30-24(19)22)15-17-4-3-8-26-14-17/h2-9,12-14H,10-11,15-16H2,1H3.
What are the key properties of 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 419.91 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).