3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide

C31H29FN4O6 — CID 15989537

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccc(C(=O)NC3CCCCC3)cc21)Nc1ccccc1F
InChIInChI=1S/C31H29FN4O6/c32-23-8-4-5-9-24(23)34-28(37)17-35-25-15-20(29(38)33-21-6-2-1-3-7-21)11-12-22(25)30(39)36(31(35)40)16-19-10-13-26-27(14-19)42-18-41-26/h4-5,8-15,21H,1-3,6-7,16-18H2,(H,33,38)(H,34,37)
InChIKeyJZFDCMVQUDGYQH-UHFFFAOYSA-N
MW572.59 g/mol
LogP3.78
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide (PubChem CID 15989537) has the molecular formula C31H29FN4O6 and a molecular weight of 572.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
PubChem CID15989537
Molecular FormulaC31H29FN4O6
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccc(C(=O)NC3CCCCC3)cc21)Nc1ccccc1F
InChIInChI=1S/C31H29FN4O6/c32-23-8-4-5-9-24(23)34-28(37)17-35-25-15-20(29(38)33-21-6-2-1-3-7-21)11-12-22(25)30(39)36(31(35)40)16-19-10-13-26-27(14-19)42-18-41-26/h4-5,8-15,21H,1-3,6-7,16-18H2,(H,33,38)(H,34,37)
InChIKeyJZFDCMVQUDGYQH-UHFFFAOYSA-N
XLogP3.78
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-chlorophenyl)methyl]-N-cyclohexyl-2,4-dioxoquinazoline-7-carboxamide
CID 20857241
N-(1,3-benzodioxol-5-ylmethyl)-3-but-3-enyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
CID 59541359
2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 159528121
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491
1-[2-(2-fluoroanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 22430102
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18559906
N-cyclopentyl-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502325
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247428
1-N-cyclohexyl-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109044796
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2-fluorophenyl)acetamide
CID 46925448
N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247637

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide (CID 15989537) is 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide is O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccc(C(=O)NC3CCCCC3)cc21)Nc1ccccc1F.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide?
The InChIKey is JZFDCMVQUDGYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O6/c32-23-8-4-5-9-24(23)34-28(37)17-35-25-15-20(29(38)33-21-6-2-1-3-7-21)11-12-22(25)30(39)36(31(35)40)16-19-10-13-26-27(14-19)42-18-41-26/h4-5,8-15,21H,1-3,6-7,16-18H2,(H,33,38)(H,34,37).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide is sourced from PubChem (CID 15989537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).