(1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C25H25N3O4 — CID 42371250

IUPAC(1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)noc1C
InChIInChI=1S/C25H25N3O4/c1-15-20(16(2)32-26-15)13-24(29)27-14-19-12-22(27)25(30)28(19)21-11-18(9-10-23(21)31-3)17-7-5-4-6-8-17/h4-11,19,22H,12-14H2,1-3H3/t19-,22-/m0/s1
InChIKeyDISBCULOIATWKF-UGKGYDQZSA-N
MW431.49 g/mol
LogP3.53
Rot. Bonds5

About (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42371250) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42371250
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)noc1C
InChIInChI=1S/C25H25N3O4/c1-15-20(16(2)32-26-15)13-24(29)27-14-19-12-22(27)25(30)28(19)21-11-18(9-10-23(21)31-3)17-7-5-4-6-8-17/h4-11,19,22H,12-14H2,1-3H3/t19-,22-/m0/s1
InChIKeyDISBCULOIATWKF-UGKGYDQZSA-N
XLogP3.53
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42371250) is (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)noc1C.
What is the InChIKey of (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is DISBCULOIATWKF-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15-20(16(2)32-26-15)13-24(29)27-14-19-12-22(27)25(30)28(19)21-11-18(9-10-23(21)31-3)17-7-5-4-6-8-17/h4-11,19,22H,12-14H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 431.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42371250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).