4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine

C24H19ClN4 — CID 139216661

IUPAC4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine
SMILESClC1=Nc2ccccc2N=C(C2CC(c3ccccc3)=Nc3ccccc3N2)C1
InChIInChI=1S/C24H19ClN4/c25-24-15-23(28-19-12-6-7-13-20(19)29-24)22-14-21(16-8-2-1-3-9-16)26-17-10-4-5-11-18(17)27-22/h1-13,22,27H,14-15H2
InChIKeyGPQAXZAQZNRCKR-UHFFFAOYSA-N
MW398.90 g/mol
LogP6.44
Rot. Bonds2

About 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine

4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine (PubChem CID 139216661) has the molecular formula C24H19ClN4 and a molecular weight of 398.90 g/mol. Its IUPAC name is 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine
PubChem CID139216661
Molecular FormulaC24H19ClN4
Molecular Weight398.90 g/mol
Exact Mass398.13
IUPAC Name4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine
SMILESClC1=Nc2ccccc2N=C(C2CC(c3ccccc3)=Nc3ccccc3N2)C1
InChIInChI=1S/C24H19ClN4/c25-24-15-23(28-19-12-6-7-13-20(19)29-24)22-14-21(16-8-2-1-3-9-16)26-17-10-4-5-11-18(17)27-22/h1-13,22,27H,14-15H2
InChIKeyGPQAXZAQZNRCKR-UHFFFAOYSA-N
XLogP6.44
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.90
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
2-(4-ethoxy-3-methoxyphenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 50888294
4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 2775717
2-phenyl-4-thiophen-2-yl-2,3-dihydro-1H-1,5-benzodiazepine
CID 13085167
4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4909989
(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
1,3,9,9a-tetrahydrothieno[3,4-b]quinoxaline
CID 91371519
(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 7164462
2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
CID 139206499
4-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4912392
5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 11553328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine?
The IUPAC name of 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine (CID 139216661) is 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine?
The canonical SMILES for 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine is ClC1=Nc2ccccc2N=C(C2CC(c3ccccc3)=Nc3ccccc3N2)C1.
What is the InChIKey of 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine?
The InChIKey is GPQAXZAQZNRCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4/c25-24-15-23(28-19-12-6-7-13-20(19)29-24)22-14-21(16-8-2-1-3-9-16)26-17-10-4-5-11-18(17)27-22/h1-13,22,27H,14-15H2.
What are the key properties of 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine?
4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine has a molecular weight of 398.90 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 139216661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).