3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide

C31H34FN3O3 — CID 42723415

IUPAC3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
SMILESCCCCCCN(C(=O)c1cccc(F)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C31H34FN3O3/c1-4-6-7-12-20-34(30(36)22-14-13-15-23(32)21-22)26(5-2)29-33-25-17-9-8-16-24(25)31(37)35(29)27-18-10-11-19-28(27)38-3/h8-11,13-19,21,26H,4-7,12,20H2,1-3H3
InChIKeyADDMMLZTBHOXPE-UHFFFAOYSA-N
MW515.63 g/mol
LogP6.71
Rot. Bonds11

About 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide

3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide (PubChem CID 42723415) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
PubChem CID42723415
Molecular FormulaC31H34FN3O3
Molecular Weight515.63 g/mol
Exact Mass515.26
IUPAC Name3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
SMILESCCCCCCN(C(=O)c1cccc(F)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C31H34FN3O3/c1-4-6-7-12-20-34(30(36)22-14-13-15-23(32)21-22)26(5-2)29-33-25-17-9-8-16-24(25)31(37)35(29)27-18-10-11-19-28(27)38-3/h8-11,13-19,21,26H,4-7,12,20H2,1-3H3
InChIKeyADDMMLZTBHOXPE-UHFFFAOYSA-N
XLogP6.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
The IUPAC name of 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide (CID 42723415) is 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide.
What is the SMILES notation for 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
The canonical SMILES for 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide is CCCCCCN(C(=O)c1cccc(F)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC.
What is the InChIKey of 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
The InChIKey is ADDMMLZTBHOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-4-6-7-12-20-34(30(36)22-14-13-15-23(32)21-22)26(5-2)29-33-25-17-9-8-16-24(25)31(37)35(29)27-18-10-11-19-28(27)38-3/h8-11,13-19,21,26H,4-7,12,20H2,1-3H3.
What are the key properties of 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide has a molecular weight of 515.63 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide is sourced from PubChem (CID 42723415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).