(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

C21H19FN4O2 — CID 67617489

IUPAC(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H19FN4O2/c1-12-16(13(2)28-25-12)11-26-18-10-6-4-8-15(18)19(24-20(23)21(26)27)14-7-3-5-9-17(14)22/h3-10,20H,11,23H2,1-2H3/t20-/m0/s1
InChIKeyDYBBCXXJTAQUEP-FQEVSTJZSA-N
MW378.41 g/mol
LogP3.10
Rot. Bonds3

About (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 67617489) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID67617489
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H19FN4O2/c1-12-16(13(2)28-25-12)11-26-18-10-6-4-8-15(18)19(24-20(23)21(26)27)14-7-3-5-9-17(14)22/h3-10,20H,11,23H2,1-2H3/t20-/m0/s1
InChIKeyDYBBCXXJTAQUEP-FQEVSTJZSA-N
XLogP3.10
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (CID 67617489) is (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is Cc1noc(C)c1CN1C(=O)[C@@H](N)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is DYBBCXXJTAQUEP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-12-16(13(2)28-25-12)11-26-18-10-6-4-8-15(18)19(24-20(23)21(26)27)14-7-3-5-9-17(14)22/h3-10,20H,11,23H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
(3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 378.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67617489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).