1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one

C25H23ClFN3O — CID 146250156

IUPAC1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1cc(C)cc(-c2cccc(F)c2C2=NCC(=O)N(CCN)c3ccc(Cl)cc32)c1
InChIInChI=1S/C25H23ClFN3O/c1-15-10-16(2)12-17(11-15)19-4-3-5-21(27)24(19)25-20-13-18(26)6-7-22(20)30(9-8-28)23(31)14-29-25/h3-7,10-13H,8-9,14,28H2,1-2H3
InChIKeyKPZXIRASIPVZPE-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.91
Rot. Bonds4

About 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one

1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 146250156) has the molecular formula C25H23ClFN3O and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
PubChem CID146250156
Molecular FormulaC25H23ClFN3O
Molecular Weight435.93 g/mol
Exact Mass435.15
IUPAC Name1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
SMILESCc1cc(C)cc(-c2cccc(F)c2C2=NCC(=O)N(CCN)c3ccc(Cl)cc32)c1
InChIInChI=1S/C25H23ClFN3O/c1-15-10-16(2)12-17(11-15)19-4-3-5-21(27)24(19)25-20-13-18(26)6-7-22(20)30(9-8-28)23(31)14-29-25/h3-7,10-13H,8-9,14,28H2,1-2H3
InChIKeyKPZXIRASIPVZPE-UHFFFAOYSA-N
XLogP4.91
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one (CID 146250156) is 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one is Cc1cc(C)cc(-c2cccc(F)c2C2=NCC(=O)N(CCN)c3ccc(Cl)cc32)c1.
What is the InChIKey of 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is KPZXIRASIPVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O/c1-15-10-16(2)12-17(11-15)19-4-3-5-21(27)24(19)25-20-13-18(26)6-7-22(20)30(9-8-28)23(31)14-29-25/h3-7,10-13H,8-9,14,28H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one?
1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 435.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 146250156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).