6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one

C27H16ClFN4O2 — CID 53346156

IUPAC6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cc2N1
InChIInChI=1S/C27H16ClFN4O2/c28-18-4-5-22(29)21(10-18)23-11-20(19-2-1-7-31-27(19)33-23)17-8-16(12-30-13-17)15-3-6-25-24(9-15)32-26(34)14-35-25/h1-13H,14H2,(H,32,34)
InChIKeyHHNASPOYYMEQJN-UHFFFAOYSA-N
MW482.90 g/mol
LogP6.15
Rot. Bonds3

About 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one

6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one (PubChem CID 53346156) has the molecular formula C27H16ClFN4O2 and a molecular weight of 482.90 g/mol. Its IUPAC name is 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one
PubChem CID53346156
Molecular FormulaC27H16ClFN4O2
Molecular Weight482.90 g/mol
Exact Mass482.09
IUPAC Name6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cc2N1
InChIInChI=1S/C27H16ClFN4O2/c28-18-4-5-22(29)21(10-18)23-11-20(19-2-1-7-31-27(19)33-23)17-8-16(12-30-13-17)15-3-6-25-24(9-15)32-26(34)14-35-25/h1-13H,14H2,(H,32,34)
InChIKeyHHNASPOYYMEQJN-UHFFFAOYSA-N
XLogP6.15
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one (CID 53346156) is 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cc2N1.
What is the InChIKey of 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HHNASPOYYMEQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClFN4O2/c28-18-4-5-22(29)21(10-18)23-11-20(19-2-1-7-31-27(19)33-23)17-8-16(12-30-13-17)15-3-6-25-24(9-15)32-26(34)14-35-25/h1-13H,14H2,(H,32,34).
What are the key properties of 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 482.90 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53346156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).