7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C21H20ClN3O2 — CID 19851558

IUPAC7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#CC(O)(C3CC3)C3CC3)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C21H20ClN3O2/c1-24-11-18-16(9-10-21(27,13-5-6-13)14-7-8-14)23-12-25(18)17-4-2-3-15(22)19(17)20(24)26/h2-4,12-14,27H,5-8,11H2,1H3
InChIKeySDGJKTSECMLVLG-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.01
Rot. Bonds2

About 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19851558) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19851558
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(C#CC(O)(C3CC3)C3CC3)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C21H20ClN3O2/c1-24-11-18-16(9-10-21(27,13-5-6-13)14-7-8-14)23-12-25(18)17-4-2-3-15(22)19(17)20(24)26/h2-4,12-14,27H,5-8,11H2,1H3
InChIKeySDGJKTSECMLVLG-UHFFFAOYSA-N
XLogP3.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 129710
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CID 19851586
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CID 10449469
CID 10449469
CID 10381158
CID 10381158
CID 10451197
CID 10451197
CID 14590432
CID 14590432
CID 14590422
CID 14590422
CID 14590423
CID 14590423
CID 177857119
CID 177857119
CID 19851520
CID 19851520

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19851558) is 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(C#CC(O)(C3CC3)C3CC3)ncn2-c2cccc(Cl)c2C1=O.
What is the InChIKey of 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is SDGJKTSECMLVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-24-11-18-16(9-10-21(27,13-5-6-13)14-7-8-14)23-12-25(18)17-4-2-3-15(22)19(17)20(24)26/h2-4,12-14,27H,5-8,11H2,1H3.
What are the key properties of 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 381.86 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19851558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).