1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea

C24H23FN4O2 — CID 134514289

IUPAC1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea
SMILESCCNC(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2/c1-4-26-24(31)28-17-9-10-18-20(11-17)21-13-29(3)22(30)12-19(21)14(2)27-23(18)15-5-7-16(25)8-6-15/h5-14H,4H2,1-3H3,(H2,26,28,31)/t14-/m0/s1
InChIKeyBRRZEBVXZZMQLM-AWEZNQCLSA-N
MW418.47 g/mol
LogP4.24
Rot. Bonds3

About 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea

1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea (PubChem CID 134514289) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea
PubChem CID134514289
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea
SMILESCCNC(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2/c1-4-26-24(31)28-17-9-10-18-20(11-17)21-13-29(3)22(30)12-19(21)14(2)27-23(18)15-5-7-16(25)8-6-15/h5-14H,4H2,1-3H3,(H2,26,28,31)/t14-/m0/s1
InChIKeyBRRZEBVXZZMQLM-AWEZNQCLSA-N
XLogP4.24
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea?
The IUPAC name of 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea (CID 134514289) is 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea?
The canonical SMILES for 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea is CCNC(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea?
The InChIKey is BRRZEBVXZZMQLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-4-26-24(31)28-17-9-10-18-20(11-17)21-13-29(3)22(30)12-19(21)14(2)27-23(18)15-5-7-16(25)8-6-15/h5-14H,4H2,1-3H3,(H2,26,28,31)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea?
1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea has a molecular weight of 418.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]urea is sourced from PubChem (CID 134514289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).