1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea

C25H23ClF2N4O2 — CID 21083204

IUPAC1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
SMILESCN1CCCN(C(=O)c2ccc(CNC(=O)Nc3c(F)cccc3F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C25H23ClF2N4O2/c1-31-12-5-13-32(22-9-3-2-8-21(22)31)24(33)16-10-11-17(18(26)14-16)15-29-25(34)30-23-19(27)6-4-7-20(23)28/h2-4,6-11,14H,5,12-13,15H2,1H3,(H2,29,30,34)
InChIKeyJNJMGCYUYHNAPW-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.43
Rot. Bonds4

About 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea

1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea (PubChem CID 21083204) has the molecular formula C25H23ClF2N4O2 and a molecular weight of 484.93 g/mol. Its IUPAC name is 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
PubChem CID21083204
Molecular FormulaC25H23ClF2N4O2
Molecular Weight484.93 g/mol
Exact Mass484.15
IUPAC Name1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
SMILESCN1CCCN(C(=O)c2ccc(CNC(=O)Nc3c(F)cccc3F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C25H23ClF2N4O2/c1-31-12-5-13-32(22-9-3-2-8-21(22)31)24(33)16-10-11-17(18(26)14-16)15-29-25(34)30-23-19(27)6-4-7-20(23)28/h2-4,6-11,14H,5,12-13,15H2,1H3,(H2,29,30,34)
InChIKeyJNJMGCYUYHNAPW-UHFFFAOYSA-N
XLogP5.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea (CID 21083204) is 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea is CN1CCCN(C(=O)c2ccc(CNC(=O)Nc3c(F)cccc3F)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is JNJMGCYUYHNAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O2/c1-31-12-5-13-32(22-9-3-2-8-21(22)31)24(33)16-10-11-17(18(26)14-16)15-29-25(34)30-23-19(27)6-4-7-20(23)28/h2-4,6-11,14H,5,12-13,15H2,1H3,(H2,29,30,34).
What are the key properties of 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 484.93 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 21083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).