1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea

C27H21FN4O2 — CID 24811704

IUPAC1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cccc4ccccc34)c2)cc2cnccc21
InChIInChI=1S/C27H21FN4O2/c1-2-32-25-12-13-29-16-19(25)14-21(26(32)33)18-10-11-22(28)24(15-18)31-27(34)30-23-9-5-7-17-6-3-4-8-20(17)23/h3-16H,2H2,1H3,(H2,30,31,34)
InChIKeyMOHHSKMWVOTOHZ-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.02
Rot. Bonds4

About 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea

1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea (PubChem CID 24811704) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea
PubChem CID24811704
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cccc4ccccc34)c2)cc2cnccc21
InChIInChI=1S/C27H21FN4O2/c1-2-32-25-12-13-29-16-19(25)14-21(26(32)33)18-10-11-22(28)24(15-18)31-27(34)30-23-9-5-7-17-6-3-4-8-20(17)23/h3-16H,2H2,1H3,(H2,30,31,34)
InChIKeyMOHHSKMWVOTOHZ-UHFFFAOYSA-N
XLogP6.02
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea (CID 24811704) is 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea is CCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cccc4ccccc34)c2)cc2cnccc21.
What is the InChIKey of 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea?
The InChIKey is MOHHSKMWVOTOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-2-32-25-12-13-29-16-19(25)14-21(26(32)33)18-10-11-22(28)24(15-18)31-27(34)30-23-9-5-7-17-6-3-4-8-20(17)23/h3-16H,2H2,1H3,(H2,30,31,34).
What are the key properties of 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea?
1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea has a molecular weight of 452.49 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 24811704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).