2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile

C25H21ClN4O — CID 18971345

IUPAC2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C25H21ClN4O/c26-20-9-10-24-22(15-20)28-25(21-7-3-4-8-23(21)31-24)30-13-11-29(12-14-30)17-19-6-2-1-5-18(19)16-27/h1-10,15H,11-14,17H2
InChIKeyINBFCLDQXFMWAL-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.21
Rot. Bonds2

About 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile

2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 18971345) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID18971345
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C25H21ClN4O/c26-20-9-10-24-22(15-20)28-25(21-7-3-4-8-23(21)31-24)30-13-11-29(12-14-30)17-19-6-2-1-5-18(19)16-27/h1-10,15H,11-14,17H2
InChIKeyINBFCLDQXFMWAL-UHFFFAOYSA-N
XLogP5.21
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166430626
6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
CID 54100466
6-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
CID 22867030
2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8690706
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166271418
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 42689710
sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 161347412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile (CID 18971345) is 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is INBFCLDQXFMWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O/c26-20-9-10-24-22(15-20)28-25(21-7-3-4-8-23(21)31-24)30-13-11-29(12-14-30)17-19-6-2-1-5-18(19)16-27/h1-10,15H,11-14,17H2.
What are the key properties of 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile?
2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 428.92 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18971345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).