(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C20H21BrN2O2 — CID 7012711

IUPAC(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1
InChIInChI=1S/C20H21BrN2O2/c1-2-3-9-19(25)23-13-18(24)22-17-11-10-15(21)12-16(17)20(23)14-7-5-4-6-8-14/h4-8,10-12,20H,2-3,9,13H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeySLSSUTJEYUADIM-HXUWFJFHSA-N
MW401.30 g/mol
LogP4.51
Rot. Bonds4

About (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 7012711) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID7012711
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1
InChIInChI=1S/C20H21BrN2O2/c1-2-3-9-19(25)23-13-18(24)22-17-11-10-15(21)12-16(17)20(23)14-7-5-4-6-8-14/h4-8,10-12,20H,2-3,9,13H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeySLSSUTJEYUADIM-HXUWFJFHSA-N
XLogP4.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7233008
7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3390994
7-bromo-5-phenyl-4-(2-piperidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2952465
(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2201639
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5R)-7-bromo-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159764
7-bromo-5-phenyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635762
(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
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5R)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537358

Frequently Asked Questions

What is the IUPAC name of (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 7012711) is (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1.
What is the InChIKey of (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SLSSUTJEYUADIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-2-3-9-19(25)23-13-18(24)22-17-11-10-15(21)12-16(17)20(23)14-7-5-4-6-8-14/h4-8,10-12,20H,2-3,9,13H2,1H3,(H,22,24)/t20-/m1/s1.
What are the key properties of (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 401.30 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 7012711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).