7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C16H16ClN3O2 — CID 19851589

IUPAC7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCC(O)/C=C/c1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C16H16ClN3O2/c1-10(21)6-7-12-14-8-19(2)16(22)15-11(17)4-3-5-13(15)20(14)9-18-12/h3-7,9-10,21H,8H2,1-2H3/b7-6+
InChIKeyJBOANOHANHXXKJ-VOTSOKGWSA-N
MW317.78 g/mol
LogP2.51
Rot. Bonds2

About 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 19851589) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID19851589
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCC(O)/C=C/c1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C16H16ClN3O2/c1-10(21)6-7-12-14-8-19(2)16(22)15-11(17)4-3-5-13(15)20(14)9-18-12/h3-7,9-10,21H,8H2,1-2H3/b7-6+
InChIKeyJBOANOHANHXXKJ-VOTSOKGWSA-N
XLogP2.51
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

Sarmazenil
CID 71231
FG 8205
CID 129710
Evt-201
CID 9885841
7-chloro-4,5-dihydro-5-methyl-3-(phenylethynyl)-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851586
8-Chloro-3-ethyl-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one
CID 10016265
8-Chloro-5-methyl-3-pentanoyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one
CID 10042353
8-Chloro-3-diethylaminomethyl-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one
CID 10449469
8-Chloro-3-chloromethyl-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one
CID 10469808
ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10023623
8-chloro-5-methyl-3-pentyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 10381158
3-acetyl-8-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 10401926
8-chloro-3-[[di(propan-2-yl)amino]methyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 10451197

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 19851589) is 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CC(O)/C=C/c1ncn2c1CN(C)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is JBOANOHANHXXKJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-10(21)6-7-12-14-8-19(2)16(22)15-11(17)4-3-5-13(15)20(14)9-18-12/h3-7,9-10,21H,8H2,1-2H3/b7-6+.
What are the key properties of 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 317.78 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 19851589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).