2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide

C34H38F2N4O5 — CID 143992862

IUPAC2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
SMILESCOc1cc2nc(N3CCC(C)(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC.O=CNC1CCc2c(F)cc(F)cc2C1O
InChIInChI=1S/C23H27N3O3.C11H11F2NO2/c1-23(15-16-7-5-4-6-8-16)9-11-26(12-10-23)22-24-18-14-20(29-3)19(28-2)13-17(18)21(27)25-22;12-6-3-8-7(9(13)4-6)1-2-10(11(8)16)14-5-15/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,25,27);3-5,10-11,16H,1-2H2,(H,14,15)
InChIKeyFABUEQUDFYLRHL-UHFFFAOYSA-N
MW620.70 g/mol
LogP4.85
Rot. Bonds7

About 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide

2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide (PubChem CID 143992862) has the molecular formula C34H38F2N4O5 and a molecular weight of 620.70 g/mol. Its IUPAC name is 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide.

Molecular Properties

Compound Name2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
PubChem CID143992862
Molecular FormulaC34H38F2N4O5
Molecular Weight620.70 g/mol
Exact Mass620.28
IUPAC Name2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
SMILESCOc1cc2nc(N3CCC(C)(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC.O=CNC1CCc2c(F)cc(F)cc2C1O
InChIInChI=1S/C23H27N3O3.C11H11F2NO2/c1-23(15-16-7-5-4-6-8-16)9-11-26(12-10-23)22-24-18-14-20(29-3)19(28-2)13-17(18)21(27)25-22;12-6-3-8-7(9(13)4-6)1-2-10(11(8)16)14-5-15/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,25,27);3-5,10-11,16H,1-2H2,(H,14,15)
InChIKeyFABUEQUDFYLRHL-UHFFFAOYSA-N
XLogP4.85
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
The IUPAC name of 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide (CID 143992862) is 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide.
What is the SMILES notation for 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
The canonical SMILES for 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide is COc1cc2nc(N3CCC(C)(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC.O=CNC1CCc2c(F)cc(F)cc2C1O.
What is the InChIKey of 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
The InChIKey is FABUEQUDFYLRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.C11H11F2NO2/c1-23(15-16-7-5-4-6-8-16)9-11-26(12-10-23)22-24-18-14-20(29-3)19(28-2)13-17(18)21(27)25-22;12-6-3-8-7(9(13)4-6)1-2-10(11(8)16)14-5-15/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,25,27);3-5,10-11,16H,1-2H2,(H,14,15).
What are the key properties of 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide has a molecular weight of 620.70 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-4-methylpiperidin-1-yl)-6,7-dimethoxy-3H-quinazolin-4-one;N-(5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)formamide is sourced from PubChem (CID 143992862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).