(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20F2N2O4 — CID 2160154

IUPAC(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C24H20F2N2O4/c1-31-18-9-15(10-19(12-18)32-2)24(30)28-13-22(29)27-21-8-7-17(26)11-20(21)23(28)14-3-5-16(25)6-4-14/h3-12,23H,13H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyBZXJFJSWVGWRPS-HSZRJFAPSA-N
MW438.43 g/mol
LogP4.17
Rot. Bonds4

About (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160154) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160154
Molecular FormulaC24H20F2N2O4
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C24H20F2N2O4/c1-31-18-9-15(10-19(12-18)32-2)24(30)28-13-22(29)27-21-8-7-17(26)11-20(21)23(28)14-3-5-16(25)6-4-14/h3-12,23H,13H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyBZXJFJSWVGWRPS-HSZRJFAPSA-N
XLogP4.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160121
4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23996789
(5R)-5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159576
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
(5S)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046169
(5R)-7-bromo-4-(3,5-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2046166
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160203
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
(5R)-4-(2,4-dimethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160184
7-fluoro-4-(2-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4229379

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160154) is (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is BZXJFJSWVGWRPS-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20F2N2O4/c1-31-18-9-15(10-19(12-18)32-2)24(30)28-13-22(29)27-21-8-7-17(26)11-20(21)23(28)14-3-5-16(25)6-4-14/h3-12,23H,13H2,1-2H3,(H,27,29)/t23-/m1/s1.
What are the key properties of (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 438.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).