1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

C18H21FN4O — CID 70886996

IUPAC1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCc2ccc3c(n2)NCCC3)cc1F
InChIInChI=1S/C18H21FN4O/c1-12-4-6-15(11-16(12)19)23-18(24)21-10-8-14-7-5-13-3-2-9-20-17(13)22-14/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)(H2,21,23,24)
InChIKeyPMVQKPPAQFIKRB-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.25
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 70886996) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
PubChem CID70886996
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCc2ccc3c(n2)NCCC3)cc1F
InChIInChI=1S/C18H21FN4O/c1-12-4-6-15(11-16(12)19)23-18(24)21-10-8-14-7-5-13-3-2-9-20-17(13)22-14/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)(H2,21,23,24)
InChIKeyPMVQKPPAQFIKRB-UHFFFAOYSA-N
XLogP3.25
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 70886996) is 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is Cc1ccc(NC(=O)NCCc2ccc3c(n2)NCCC3)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
The InChIKey is PMVQKPPAQFIKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-4-6-15(11-16(12)19)23-18(24)21-10-8-14-7-5-13-3-2-9-20-17(13)22-14/h4-7,11H,2-3,8-10H2,1H3,(H,20,22)(H2,21,23,24).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?
1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 328.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 70886996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).