3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea

C23H21F2N5O3 — CID 156504688

IUPAC3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(C#N)c1)[C@H]1CN(CCO)Cc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H21F2N5O3/c1-29(23(33)27-15-3-5-18(25)13(8-15)10-26)20-12-30(6-7-31)11-19-21(20)16-4-2-14(24)9-17(16)22(32)28-19/h2-5,8-9,20,31H,6-7,11-12H2,1H3,(H,27,33)(H,28,32)/t20-/m0/s1
InChIKeyOCJAQXZIYLEUCV-FQEVSTJZSA-N
MW453.45 g/mol
LogP2.69
Rot. Bonds4

About 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea

3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea (PubChem CID 156504688) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea
PubChem CID156504688
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(F)c(C#N)c1)[C@H]1CN(CCO)Cc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C23H21F2N5O3/c1-29(23(33)27-15-3-5-18(25)13(8-15)10-26)20-12-30(6-7-31)11-19-21(20)16-4-2-14(24)9-17(16)22(32)28-19/h2-5,8-9,20,31H,6-7,11-12H2,1H3,(H,27,33)(H,28,32)/t20-/m0/s1
InChIKeyOCJAQXZIYLEUCV-FQEVSTJZSA-N
XLogP2.69
TPSA112.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea with MolForge

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Related Compounds

3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504749
N-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526179
3-(4-fluoro-3-methylphenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504226
N-[(1R)-8,9-difluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526267
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-(2-methylpropyl)urea
CID 156504581
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
1-[(1S)-8-chloro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504311
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
1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504518
3-(3,5-dichloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methylurea
CID 156504503
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide
CID 166526750

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea (CID 156504688) is 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea is CN(C(=O)Nc1ccc(F)c(C#N)c1)[C@H]1CN(CCO)Cc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea?
The InChIKey is OCJAQXZIYLEUCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-29(23(33)27-15-3-5-18(25)13(8-15)10-26)20-12-30(6-7-31)11-19-21(20)16-4-2-14(24)9-17(16)22(32)28-19/h2-5,8-9,20,31H,6-7,11-12H2,1H3,(H,27,33)(H,28,32)/t20-/m0/s1.
What are the key properties of 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea?
3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea has a molecular weight of 453.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-1-[(1R)-8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea is sourced from PubChem (CID 156504688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).