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

C24H22ClN3O2 — CID 122180277

IUPAC7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2cc(Cl)c3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22ClN3O2/c1-29-23-12-19(28-16-21(25)20-6-2-3-7-22(20)28)11-18-15-27(9-10-30-24(18)23)14-17-5-4-8-26-13-17/h2-8,11-13,16H,9-10,14-15H2,1H3
InChIKeyMYUCPOTYMVKEJT-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.08
Rot. Bonds4

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

7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180277) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180277
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-n2cc(Cl)c3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C24H22ClN3O2/c1-29-23-12-19(28-16-21(25)20-6-2-3-7-22(20)28)11-18-15-27(9-10-30-24(18)23)14-17-5-4-8-26-13-17/h2-8,11-13,16H,9-10,14-15H2,1H3
InChIKeyMYUCPOTYMVKEJT-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-(3-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-(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
7-(6-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180280
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
11-[(3-Chlorophenyl)methyl]-8,9-dimethoxy-3,3-dimethylpyrano[3,2-a]carbazole
CID 162668187
[1-[(2-Chlorophenyl)methyl]-6-ethoxy-3-(6-methoxy-3-pyridinyl)indol-2-yl]methanol
CID 118971050
N-{4-[(6-chloropyridin-3-yl)methoxy]-3-methoxybenzyl}-2-(1H-indol-3-yl)ethanamine
CID 2038230
7-(1H-indol-3-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180275
9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180276

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180277) is 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-n2cc(Cl)c3ccccc32)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MYUCPOTYMVKEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-29-23-12-19(28-16-21(25)20-6-2-3-7-22(20)28)11-18-15-27(9-10-30-24(18)23)14-17-5-4-8-26-13-17/h2-8,11-13,16H,9-10,14-15H2,1H3.
What are the key properties of 7-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(3-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-(3-chloroindol-1-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).