6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione

C34H37F2N3O7 — CID 59587350

IUPAC6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC
InChIInChI=1S/C34H37F2N3O7/c1-43-30-13-10-24(15-31(30)44-2)19-38-33(41)28-16-26(46-27(17-35)18-36)11-12-29(28)39(34(38)42)25-9-6-14-37(20-25)32(40)22-45-21-23-7-4-3-5-8-23/h3-5,7-8,10-13,15-16,25,27H,6,9,14,17-22H2,1-2H3
InChIKeyWHVCTWBXAYTNAY-UHFFFAOYSA-N
MW637.68 g/mol
LogP4.30
Rot. Bonds13

About 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione

6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione (PubChem CID 59587350) has the molecular formula C34H37F2N3O7 and a molecular weight of 637.68 g/mol. Its IUPAC name is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione
PubChem CID59587350
Molecular FormulaC34H37F2N3O7
Molecular Weight637.68 g/mol
Exact Mass637.26
IUPAC Name6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC
InChIInChI=1S/C34H37F2N3O7/c1-43-30-13-10-24(15-31(30)44-2)19-38-33(41)28-16-26(46-27(17-35)18-36)11-12-29(28)39(34(38)42)25-9-6-14-37(20-25)32(40)22-45-21-23-7-4-3-5-8-23/h3-5,7-8,10-13,15-16,25,27H,6,9,14,17-22H2,1-2H3
InChIKeyWHVCTWBXAYTNAY-UHFFFAOYSA-N
XLogP4.30
TPSA101.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione?
The IUPAC name of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione (CID 59587350) is 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione.
What is the SMILES notation for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione?
The canonical SMILES for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC.
What is the InChIKey of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione?
The InChIKey is WHVCTWBXAYTNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O7/c1-43-30-13-10-24(15-31(30)44-2)19-38-33(41)28-16-26(46-27(17-35)18-36)11-12-29(28)39(34(38)42)25-9-6-14-37(20-25)32(40)22-45-21-23-7-4-3-5-8-23/h3-5,7-8,10-13,15-16,25,27H,6,9,14,17-22H2,1-2H3.
What are the key properties of 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione?
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione has a molecular weight of 637.68 g/mol, XLogP of 4.30, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione is sourced from PubChem (CID 59587350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).