3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea

C22H21ClFN3O2 — CID 156504467

IUPAC3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea
SMILESCOc1nc2c(c3ccccc13)C(N(C)C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C22H21ClFN3O2/c1-27(22(28)25-13-10-11-17(24)16(23)12-13)19-9-5-8-18-20(19)14-6-3-4-7-15(14)21(26-18)29-2/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,28)
InChIKeyKNVCGSMEEFVXNG-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.58
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea

3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea (PubChem CID 156504467) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea
PubChem CID156504467
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea
SMILESCOc1nc2c(c3ccccc13)C(N(C)C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C22H21ClFN3O2/c1-27(22(28)25-13-10-11-17(24)16(23)12-13)19-9-5-8-18-20(19)14-6-3-4-7-15(14)21(26-18)29-2/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,28)
InChIKeyKNVCGSMEEFVXNG-UHFFFAOYSA-N
XLogP5.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea (CID 156504467) is 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea is COc1nc2c(c3ccccc13)C(N(C)C(=O)Nc1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea?
The InChIKey is KNVCGSMEEFVXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-27(22(28)25-13-10-11-17(24)16(23)12-13)19-9-5-8-18-20(19)14-6-3-4-7-15(14)21(26-18)29-2/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,28).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea?
3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea has a molecular weight of 413.88 g/mol, XLogP of 5.58, 3 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-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea is sourced from PubChem (CID 156504467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).