N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide

C25H22FN3O3 — CID 57393204

IUPACN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C25H22FN3O3/c1-29-21-13-6-4-11-19(21)23(18-10-3-5-12-20(18)26)28-24(25(29)31)27-22(30)15-16-8-7-9-17(14-16)32-2/h3-14,24H,15H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyOROBBIIDFVAOPI-DEOSSOPVSA-N
MW431.47 g/mol
LogP3.33
Rot. Bonds5

About N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide

N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide (PubChem CID 57393204) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide
PubChem CID57393204
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C25H22FN3O3/c1-29-21-13-6-4-11-19(21)23(18-10-3-5-12-20(18)26)28-24(25(29)31)27-22(30)15-16-8-7-9-17(14-16)32-2/h3-14,24H,15H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyOROBBIIDFVAOPI-DEOSSOPVSA-N
XLogP3.33
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide (CID 57393204) is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is OROBBIIDFVAOPI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-29-21-13-6-4-11-19(21)23(18-10-3-5-12-20(18)26)28-24(25(29)31)27-22(30)15-16-8-7-9-17(14-16)32-2/h3-14,24H,15H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide?
N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 431.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 57393204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).