7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione

C29H17ClFN3O2 — CID 175627570

IUPAC7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3-c3cncc(F)c3)ccc2c(=O)n1-c1cccc2ccccc12
InChIInChI=1S/C29H17ClFN3O2/c30-24-9-4-8-22(19-13-20(31)16-32-15-19)27(24)18-11-12-23-25(14-18)33-29(36)34(28(23)35)26-10-3-6-17-5-1-2-7-21(17)26/h1-16H,(H,33,36)
InChIKeyJZFYMZJUADWKBW-UHFFFAOYSA-N
MW493.93 g/mol
LogP6.35
Rot. Bonds3

About 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione (PubChem CID 175627570) has the molecular formula C29H17ClFN3O2 and a molecular weight of 493.93 g/mol. Its IUPAC name is 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione
PubChem CID175627570
Molecular FormulaC29H17ClFN3O2
Molecular Weight493.93 g/mol
Exact Mass493.10
IUPAC Name7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3-c3cncc(F)c3)ccc2c(=O)n1-c1cccc2ccccc12
InChIInChI=1S/C29H17ClFN3O2/c30-24-9-4-8-22(19-13-20(31)16-32-15-19)27(24)18-11-12-23-25(14-18)33-29(36)34(28(23)35)26-10-3-6-17-5-1-2-7-21(17)26/h1-16H,(H,33,36)
InChIKeyJZFYMZJUADWKBW-UHFFFAOYSA-N
XLogP6.35
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.93
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione (CID 175627570) is 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3c(Cl)cccc3-c3cncc(F)c3)ccc2c(=O)n1-c1cccc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
The InChIKey is JZFYMZJUADWKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClFN3O2/c30-24-9-4-8-22(19-13-20(31)16-32-15-19)27(24)18-11-12-23-25(14-18)33-29(36)34(28(23)35)26-10-3-6-17-5-1-2-7-21(17)26/h1-16H,(H,33,36).
What are the key properties of 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione has a molecular weight of 493.93 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(5-fluoro-3-pyridinyl)phenyl]-3-naphthalen-1-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 175627570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).