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

C25H25N3O2 — CID 122180276

IUPAC9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cn(C)c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C25H25N3O2/c1-27-17-22(21-7-3-4-8-23(21)27)19-12-20-16-28(15-18-6-5-9-26-14-18)10-11-30-25(20)24(13-19)29-2/h3-9,12-14,17H,10-11,15-16H2,1-2H3
InChIKeyHOIDNPRBXLWHHP-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.64
Rot. Bonds4

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

9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122180276) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122180276
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cn(C)c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C25H25N3O2/c1-27-17-22(21-7-3-4-8-23(21)27)19-12-20-16-28(15-18-6-5-9-26-14-18)10-11-30-25(20)24(13-19)29-2/h3-9,12-14,17H,10-11,15-16H2,1-2H3
InChIKeyHOIDNPRBXLWHHP-UHFFFAOYSA-N
XLogP4.64
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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1-Methyl-2-[5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-1H-indole
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1,4-Dioxino[2,3-f]quinoline,2-[[3,6-dihydro-4-(1H-indol-3-yl)-1(2H)-pyridinyl]methyl]-2,3-dihydro-8-methyl-,(2S)-
CID 9866320
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[2-(6-Fluoro-chroman-8-yloxy)-ethyl]-[2-(5-fluoro-1H-indol-3-yl)-ethyl]-amine
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[2-(6-Fluorochroman-8-yloxy)ethyl]-[2-(1H-indol-3-yl)ethyl]-amine
CID 11394095
8-methoxy-2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54581997
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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 122180276) is 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cn(C)c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is HOIDNPRBXLWHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-27-17-22(21-7-3-4-8-23(21)27)19-12-20-16-28(15-18-6-5-9-26-14-18)10-11-30-25(20)24(13-19)29-2/h3-9,12-14,17H,10-11,15-16H2,1-2H3.
What are the key properties of 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 399.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-7-(1-methylindol-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122180276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).