N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide

C25H23ClFN3O — CID 10599027

IUPACN-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23ClFN3O/c1-30-21(13-14-28-25(31)18-7-10-20(27)11-8-18)16-29-24(17-5-3-2-4-6-17)22-15-19(26)9-12-23(22)30/h2-12,15,21H,13-14,16H2,1H3,(H,28,31)
InChIKeyFLRKSGDCJCTWFD-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.95
Rot. Bonds5

About N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide

N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide (PubChem CID 10599027) has the molecular formula C25H23ClFN3O and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide
PubChem CID10599027
Molecular FormulaC25H23ClFN3O
Molecular Weight435.93 g/mol
Exact Mass435.15
IUPAC NameN-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23ClFN3O/c1-30-21(13-14-28-25(31)18-7-10-20(27)11-8-18)16-29-24(17-5-3-2-4-6-17)22-15-19(26)9-12-23(22)30/h2-12,15,21H,13-14,16H2,1H3,(H,28,31)
InChIKeyFLRKSGDCJCTWFD-UHFFFAOYSA-N
XLogP4.95
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide (CID 10599027) is N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide is CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide?
The InChIKey is FLRKSGDCJCTWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O/c1-30-21(13-14-28-25(31)18-7-10-20(27)11-8-18)16-29-24(17-5-3-2-4-6-17)22-15-19(26)9-12-23(22)30/h2-12,15,21H,13-14,16H2,1H3,(H,28,31).
What are the key properties of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide?
N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide has a molecular weight of 435.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 10599027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).