1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile

C25H22N4O2 — CID 122180282

IUPAC1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile
SMILESCOc1cc(-n2ccc3cc(C#N)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C25H22N4O2/c1-30-24-13-22(29-8-6-20-11-18(14-26)4-5-23(20)29)12-21-17-28(9-10-31-25(21)24)16-19-3-2-7-27-15-19/h2-8,11-13,15H,9-10,16-17H2,1H3
InChIKeyPVJVUOHOMWMCST-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.30
Rot. Bonds4

About 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile

1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile (PubChem CID 122180282) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile
PubChem CID122180282
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile
SMILESCOc1cc(-n2ccc3cc(C#N)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIInChI=1S/C25H22N4O2/c1-30-24-13-22(29-8-6-20-11-18(14-26)4-5-23(20)29)12-21-17-28(9-10-31-25(21)24)16-19-3-2-7-27-15-19/h2-8,11-13,15H,9-10,16-17H2,1H3
InChIKeyPVJVUOHOMWMCST-UHFFFAOYSA-N
XLogP4.30
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile with MolForge

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Related Compounds

6-Methoxy-4-[(5-methoxy-2,4-dimethylphenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328934
4-Phenylamino-3-quinolinecarbonitrile 22
CID 5330091
4-Phenylamino-3-quinolinecarbonitrile 23
CID 5330092
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11362047
3-{4-[4-(3,4-Dimethoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11166018
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
2-Amino-3-cyano-4-(3-methoxyphenyl)-7-methyl-4H-pyrrolo[2,3-h]chromene
CID 10019595
6-Methoxy-7-(3-morpholin-4-yl-propoxy)-4-(4-pyridin-4-ylmethyl-phenylamino)-quinoline-3-carbonitrile
CID 10118314
6-Methoxy-7-(3-morpholin-4-yl-propoxy)-4-(4-pyridin-2-ylmethyl-phenylamino)-quinoline-3-carbonitrile
CID 10164464
6-Methoxy-7-(3-morpholin-4-yl-propoxy)-4-(4-pyridin-3-ylmethyl-phenylamino)-quinoline-3-carbonitrile
CID 10185838
2-Amino-3-cyano-4-(5-methoxy-pyridin-3-yl)-7-methyl-4H-pyrrolo[2,3-h]chromene
CID 10246172
4-(4-Benzyl-phenylamino)-6-methoxy-7-(3-morpholin-4-yl-propoxy)-quinoline-3-carbonitrile
CID 11755998

Frequently Asked Questions

What is the IUPAC name of 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile?
The IUPAC name of 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile (CID 122180282) is 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile.
What is the SMILES notation for 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile?
The canonical SMILES for 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile is COc1cc(-n2ccc3cc(C#N)ccc32)cc2c1OCCN(Cc1cccnc1)C2.
What is the InChIKey of 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile?
The InChIKey is PVJVUOHOMWMCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-30-24-13-22(29-8-6-20-11-18(14-26)4-5-23(20)29)12-21-17-28(9-10-31-25(21)24)16-19-3-2-7-27-15-19/h2-8,11-13,15H,9-10,16-17H2,1H3.
What are the key properties of 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile?
1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]indole-5-carbonitrile is sourced from PubChem (CID 122180282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).