(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C19H17ClN2O — CID 139414077

IUPAC(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1CC1CC1
InChIInChI=1S/C19H17ClN2O/c20-14-8-9-16-15(11-14)18(13-4-2-1-3-5-13)21-17(19(23)22-16)10-12-6-7-12/h1-5,8-9,11-12,17H,6-7,10H2,(H,22,23)/t17-/m0/s1
InChIKeyXLFPFZAAKQYIFH-KRWDZBQOSA-N
MW324.81 g/mol
LogP4.30
Rot. Bonds3

About (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 139414077) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID139414077
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1CC1CC1
InChIInChI=1S/C19H17ClN2O/c20-14-8-9-16-15(11-14)18(13-4-2-1-3-5-13)21-17(19(23)22-16)10-12-6-7-12/h1-5,8-9,11-12,17H,6-7,10H2,(H,22,23)/t17-/m0/s1
InChIKeyXLFPFZAAKQYIFH-KRWDZBQOSA-N
XLogP4.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
7-chloro-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67789785
7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 11718187

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 139414077) is (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1CC1CC1.
What is the InChIKey of (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XLFPFZAAKQYIFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClN2O/c20-14-8-9-16-15(11-14)18(13-4-2-1-3-5-13)21-17(19(23)22-16)10-12-6-7-12/h1-5,8-9,11-12,17H,6-7,10H2,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 324.81 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 139414077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).