1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea

C27H27F2N3O2 — CID 21083212

IUPAC1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)cc(C)c1CNC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C27H27F2N3O2/c1-17-14-20(26(33)32-13-6-5-9-19-8-3-4-12-24(19)32)15-18(2)21(17)16-30-27(34)31-25-22(28)10-7-11-23(25)29/h3-4,7-8,10-12,14-15H,5-6,9,13,16H2,1-2H3,(H2,30,31,34)
InChIKeyZXNTXCWKBKZNIA-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.89
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea

1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea (PubChem CID 21083212) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea
PubChem CID21083212
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)cc(C)c1CNC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C27H27F2N3O2/c1-17-14-20(26(33)32-13-6-5-9-19-8-3-4-12-24(19)32)15-18(2)21(17)16-30-27(34)31-25-22(28)10-7-11-23(25)29/h3-4,7-8,10-12,14-15H,5-6,9,13,16H2,1-2H3,(H2,30,31,34)
InChIKeyZXNTXCWKBKZNIA-UHFFFAOYSA-N
XLogP5.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea 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 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea (CID 21083212) is 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea is Cc1cc(C(=O)N2CCCCc3ccccc32)cc(C)c1CNC(=O)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea?
The InChIKey is ZXNTXCWKBKZNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-17-14-20(26(33)32-13-6-5-9-19-8-3-4-12-24(19)32)15-18(2)21(17)16-30-27(34)31-25-22(28)10-7-11-23(25)29/h3-4,7-8,10-12,14-15H,5-6,9,13,16H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea?
1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea has a molecular weight of 463.53 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[[2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]urea is sourced from PubChem (CID 21083212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).