7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H22ClN3O2 — CID 122180280

IUPAC7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2ccc3ccc(Cl)cc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22ClN3O2/c1-29-23-13-21(28-8-6-18-4-5-20(25)12-22(18)28)11-19-16-27(9-10-30-24(19)23)15-17-3-2-7-26-14-17/h2-8,11-14H,9-10,15-16H2,1H3
InChIKeyNHOHMOKFHBLNQP-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.08
Rot. Bonds4

About 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180280) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180280
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2ccc3ccc(Cl)cc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22ClN3O2/c1-29-23-13-21(28-8-6-18-4-5-20(25)12-22(18)28)11-19-16-27(9-10-30-24(19)23)15-17-3-2-7-26-14-17/h2-8,11-14H,9-10,15-16H2,1H3
InChIKeyNHOHMOKFHBLNQP-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-(6-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-indol-1-yl-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180274
7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180277
7-(4-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180278
7-(5-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180279
1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile
CID 122180282
7-(5-fluoroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180283
7-(5-chloro-2,3-dihydroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180284
9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180276
7-(7-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180281
2-(4-Chlorophenyl)-6,7-dimethoxy-4-(2-pyrrolidin-1-ylethoxy)quinoline
CID 162671216
[3-(6-Fluoro-indol-1-yl)-propyl]-methyl-(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-ylmethyl)-amine
CID 9979486
4-(6-fluoroindol-1-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine
CID 10002162

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180280) is 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-n2ccc3ccc(Cl)cc32)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NHOHMOKFHBLNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-29-23-13-21(28-8-6-18-4-5-20(25)12-22(18)28)11-19-16-27(9-10-30-24(19)23)15-17-3-2-7-26-14-17/h2-8,11-14H,9-10,15-16H2,1H3.
What are the key properties of 7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(6-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-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).