(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C27H20BrFN2O2 — CID 2159812

IUPAC(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)Cc2cccc3ccccc23)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C27H20BrFN2O2/c28-20-10-13-24-23(15-20)27(18-8-11-21(29)12-9-18)31(16-25(32)30-24)26(33)14-19-6-3-5-17-4-1-2-7-22(17)19/h1-13,15,27H,14,16H2,(H,30,32)/t27-/m1/s1
InChIKeyKZCBBMFOGWKXFO-HHHXNRCGSA-N
MW503.37 g/mol
LogP5.85
Rot. Bonds3

About (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159812) has the molecular formula C27H20BrFN2O2 and a molecular weight of 503.37 g/mol. Its IUPAC name is (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159812
Molecular FormulaC27H20BrFN2O2
Molecular Weight503.37 g/mol
Exact Mass502.07
IUPAC Name(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)Cc2cccc3ccccc23)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1
InChIInChI=1S/C27H20BrFN2O2/c28-20-10-13-24-23(15-20)27(18-8-11-21(29)12-9-18)31(16-25(32)30-24)26(33)14-19-6-3-5-17-4-1-2-7-22(17)19/h1-13,15,27H,14,16H2,(H,30,32)/t27-/m1/s1
InChIKeyKZCBBMFOGWKXFO-HHHXNRCGSA-N
XLogP5.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.37
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159729
(5S)-7-bromo-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050270
(5R)-7-bromo-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159748
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159736
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
(5R)-7-bromo-4-(2-chloro-6-fluorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159780
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
(5S)-4-(3-bromobenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050734
7-bromo-5-phenyl-4-(2-piperidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2952465
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160025
(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2201639

Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159812) is (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)Cc2cccc3ccccc23)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1.
What is the InChIKey of (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KZCBBMFOGWKXFO-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H20BrFN2O2/c28-20-10-13-24-23(15-20)27(18-8-11-21(29)12-9-18)31(16-25(32)30-24)26(33)14-19-6-3-5-17-4-1-2-7-22(17)19/h1-13,15,27H,14,16H2,(H,30,32)/t27-/m1/s1.
What are the key properties of (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 503.37 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).