(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20Cl2N2O3 — CID 2159656

IUPAC(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)COc1ccc(Cl)cc1Cl)CC(=O)N2
InChIInChI=1S/C24H20Cl2N2O3/c1-15-7-9-20-18(11-15)24(16-5-3-2-4-6-16)28(13-22(29)27-20)23(30)14-31-21-10-8-17(25)12-19(21)26/h2-12,24H,13-14H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyRRFFHDNJESUWGY-XMMPIXPASA-N
MW455.34 g/mol
LogP5.25
Rot. Bonds4

About (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159656) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159656
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Name(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)COc1ccc(Cl)cc1Cl)CC(=O)N2
InChIInChI=1S/C24H20Cl2N2O3/c1-15-7-9-20-18(11-15)24(16-5-3-2-4-6-16)28(13-22(29)27-20)23(30)14-31-21-10-8-17(25)12-19(21)26/h2-12,24H,13-14H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyRRFFHDNJESUWGY-XMMPIXPASA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(5S)-7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159898
4-(2,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4247461
7-chloro-5-(4-fluorophenyl)-4-(2-phenoxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4059018
(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756204
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
4-(3,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3644051
(5R)-5-(4-fluorophenyl)-7-methyl-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159464
(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
(5R)-7-chloro-4-(3-cyclopentylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050607
(5S)-4-(2,2-dimethylpropanoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6935138
(5R)-4-(3,5-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990476
(5S)-4-[2-(4-chlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160084

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159656) is (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)COc1ccc(Cl)cc1Cl)CC(=O)N2.
What is the InChIKey of (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is RRFFHDNJESUWGY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-15-7-9-20-18(11-15)24(16-5-3-2-4-6-16)28(13-22(29)27-20)23(30)14-31-21-10-8-17(25)12-19(21)26/h2-12,24H,13-14H2,1H3,(H,27,29)/t24-/m1/s1.
What are the key properties of (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 455.34 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).