(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C19H17FN2O2 — CID 756230

IUPAC(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C2CC2)[C@@H](c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C19H17FN2O2/c20-14-8-9-16-15(10-14)18(12-4-2-1-3-5-12)22(11-17(23)21-16)19(24)13-6-7-13/h1-5,8-10,13,18H,6-7,11H2,(H,21,23)/t18-/m0/s1
InChIKeyMSSZNIOZBZZMMS-SFHVURJKSA-N
MW324.36 g/mol
LogP3.11
Rot. Bonds2

About (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 756230) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID756230
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C2CC2)[C@@H](c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C19H17FN2O2/c20-14-8-9-16-15(10-14)18(12-4-2-1-3-5-12)22(11-17(23)21-16)19(24)13-6-7-13/h1-5,8-10,13,18H,6-7,11H2,(H,21,23)/t18-/m0/s1
InChIKeyMSSZNIOZBZZMMS-SFHVURJKSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-4-(cyclohexanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050723
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756226
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
4-(adamantane-1-carbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4099697
(5R)-7-fluoro-5-phenyl-4-(3-phenylprop-2-enoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7025776
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
7-fluoro-4-(2-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4229379
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 756230) is (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)C2CC2)[C@@H](c2ccccc2)c2cc(F)ccc2N1.
What is the InChIKey of (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MSSZNIOZBZZMMS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17FN2O2/c20-14-8-9-16-15(10-14)18(12-4-2-1-3-5-12)22(11-17(23)21-16)19(24)13-6-7-13/h1-5,8-10,13,18H,6-7,11H2,(H,21,23)/t18-/m0/s1.
What are the key properties of (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 324.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(cyclopropanecarbonyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 756230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).