4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C18H16ClN3O — CID 71125858

IUPAC4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(Cl)c1
InChIInChI=1S/C18H16ClN3O/c1-10-6-7-11(12(19)8-10)17-16-15(9-20-18(16)23)21-13-4-2-3-5-14(13)22-17/h2-8,17,21-22H,9H2,1H3,(H,20,23)
InChIKeyQDRNVGLVFSDJSB-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.61
Rot. Bonds1

About 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 71125858) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID71125858
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(Cl)c1
InChIInChI=1S/C18H16ClN3O/c1-10-6-7-11(12(19)8-10)17-16-15(9-20-18(16)23)21-13-4-2-3-5-14(13)22-17/h2-8,17,21-22H,9H2,1H3,(H,20,23)
InChIKeyQDRNVGLVFSDJSB-UHFFFAOYSA-N
XLogP3.61
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 2831718
4-pyridin-2-yl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765347
4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 58765378
(4R)-4-(4-hydroxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 741229
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1002845
6-(2,3-dichlorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064456
(6S,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
CID 162127486
6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064670
6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3131418
(6S,9R)-9-(2-chlorophenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40733124

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 71125858) is 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is QDRNVGLVFSDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-10-6-7-11(12(19)8-10)17-16-15(9-20-18(16)23)21-13-4-2-3-5-14(13)22-17/h2-8,17,21-22H,9H2,1H3,(H,20,23).
What are the key properties of 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?
4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 325.80 g/mol, XLogP of 3.61, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 71125858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).