3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea

C22H21ClFN3O2 — CID 156504628

IUPAC3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2c1c1ccccc1c(=O)n2C
InChIInChI=1S/C22H21ClFN3O2/c1-26-18-8-5-9-19(20(18)14-6-3-4-7-15(14)21(26)28)27(2)22(29)25-13-10-11-17(24)16(23)12-13/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,29)
InChIKeyKLGDZXZPMCXCJR-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.87
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea

3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea (PubChem CID 156504628) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea
PubChem CID156504628
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea
SMILESCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2c1c1ccccc1c(=O)n2C
InChIInChI=1S/C22H21ClFN3O2/c1-26-18-8-5-9-19(20(18)14-6-3-4-7-15(14)21(26)28)27(2)22(29)25-13-10-11-17(24)16(23)12-13/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,29)
InChIKeyKLGDZXZPMCXCJR-UHFFFAOYSA-N
XLogP4.87
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-1-methylurea
CID 156504580
3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-(5-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]isoquinolin-11-yl)urea
CID 156504250
3-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)-1-[(1R)-5-oxo-1,2,3,4-tetrahydrocyclopenta[c]isoquinolin-1-yl]urea
CID 156504626
3-(3-chloro-4-fluorophenyl)-1-[(1S,3R)-8-fluoro-3,6-dioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156797174
3-(3-chloro-4-fluorophenyl)-1-ethyl-1-[(1R)-6-oxo-2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-1-yl]urea
CID 156504364
1-[(1R)-3-acetyl-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-3-(3-chloro-4-fluorophenyl)-1-methylurea
CID 156504328
N-(3-chloro-4-fluorophenyl)-3-[(4R)-4-(dimethylamino)azepan-1-yl]propanamide
CID 124755083
[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 175444814
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156504265
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea (CID 156504628) is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea is CN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2c1c1ccccc1c(=O)n2C.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea?
The InChIKey is KLGDZXZPMCXCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-26-18-8-5-9-19(20(18)14-6-3-4-7-15(14)21(26)28)27(2)22(29)25-13-10-11-17(24)16(23)12-13/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,29).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea?
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea has a molecular weight of 413.88 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea is sourced from PubChem (CID 156504628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).