7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C20H15ClFN3O3 — CID 155962630

IUPAC7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ncoc1C(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1F
InChIInChI=1S/C20H15ClFN3O3/c1-11-19(28-10-23-11)20(27)25-9-17(26)24-16-7-6-12(21)8-14(16)18(25)13-4-2-3-5-15(13)22/h2-8,10,18H,9H2,1H3,(H,24,26)
InChIKeyBIGMYSQWUALZGG-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.96
Rot. Bonds2

About 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 155962630) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID155962630
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ncoc1C(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1F
InChIInChI=1S/C20H15ClFN3O3/c1-11-19(28-10-23-11)20(27)25-9-17(26)24-16-7-6-12(21)8-14(16)18(25)13-4-2-3-5-15(13)22/h2-8,10,18H,9H2,1H3,(H,24,26)
InChIKeyBIGMYSQWUALZGG-UHFFFAOYSA-N
XLogP3.96
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 166345119
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159834
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977
(5R)-7-chloro-5-(4-fluorophenyl)-4-(2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050320
(5R)-7-chloro-5-phenyl-4-(thiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990448
4-(2,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4247461
4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23851456
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134023
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159947
4-(5-bromofuran-2-carbonyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3236058

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 155962630) is 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ncoc1C(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1F.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is BIGMYSQWUALZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c1-11-19(28-10-23-11)20(27)25-9-17(26)24-16-7-6-12(21)8-14(16)18(25)13-4-2-3-5-15(13)22/h2-8,10,18H,9H2,1H3,(H,24,26).
What are the key properties of 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 399.81 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155962630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).