1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea

C25H26N4O3 — CID 21083206

IUPAC1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccc[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-17-15-19(24(31)29-14-5-4-8-18-7-2-3-10-22(18)29)11-12-20(17)16-27-25(32)28-21-9-6-13-26-23(21)30/h2-3,6-7,9-13,15H,4-5,8,14,16H2,1H3,(H,26,30)(H2,27,28,32)
InChIKeyHTTCDYOZEPJSFW-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.99
Rot. Bonds4

About 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea

1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea (PubChem CID 21083206) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
PubChem CID21083206
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccc[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-17-15-19(24(31)29-14-5-4-8-18-7-2-3-10-22(18)29)11-12-20(17)16-27-25(32)28-21-9-6-13-26-23(21)30/h2-3,6-7,9-13,15H,4-5,8,14,16H2,1H3,(H,26,30)(H2,27,28,32)
InChIKeyHTTCDYOZEPJSFW-UHFFFAOYSA-N
XLogP3.99
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
The IUPAC name of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea (CID 21083206) is 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea.
What is the SMILES notation for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
The canonical SMILES for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccc[nH]c1=O.
What is the InChIKey of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
The InChIKey is HTTCDYOZEPJSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-15-19(24(31)29-14-5-4-8-18-7-2-3-10-22(18)29)11-12-20(17)16-27-25(32)28-21-9-6-13-26-23(21)30/h2-3,6-7,9-13,15H,4-5,8,14,16H2,1H3,(H,26,30)(H2,27,28,32).
What are the key properties of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea?
1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea has a molecular weight of 430.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea is sourced from PubChem (CID 21083206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).