5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

C29H27Cl3FN3O — CID 23532702

IUPAC5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(CC4CC4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H27Cl3FN3O/c30-24-2-1-3-25(31)28(24)36-27-13-19(18-8-10-35(11-9-18)16-17-4-5-17)12-22(23(27)15-34-29(36)37)21-7-6-20(33)14-26(21)32/h1-3,6-7,12-14,17-18H,4-5,8-11,15-16H2,(H,34,37)
InChIKeyMVPOVMMXSWJYCF-UHFFFAOYSA-N
MW558.91 g/mol
LogP8.40
Rot. Bonds5

About 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (PubChem CID 23532702) has the molecular formula C29H27Cl3FN3O and a molecular weight of 558.91 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
PubChem CID23532702
Molecular FormulaC29H27Cl3FN3O
Molecular Weight558.91 g/mol
Exact Mass557.12
IUPAC Name5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(CC4CC4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H27Cl3FN3O/c30-24-2-1-3-25(31)28(24)36-27-13-19(18-8-10-35(11-9-18)16-17-4-5-17)12-22(23(27)15-34-29(36)37)21-7-6-20(33)14-26(21)32/h1-3,6-7,12-14,17-18H,4-5,8-11,15-16H2,(H,34,37)
InChIKeyMVPOVMMXSWJYCF-UHFFFAOYSA-N
XLogP8.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.91
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (CID 23532702) is 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(CC4CC4)CC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is MVPOVMMXSWJYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3FN3O/c30-24-2-1-3-25(31)28(24)36-27-13-19(18-8-10-35(11-9-18)16-17-4-5-17)12-22(23(27)15-34-29(36)37)21-7-6-20(33)14-26(21)32/h1-3,6-7,12-14,17-18H,4-5,8-11,15-16H2,(H,34,37).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 558.91 g/mol, XLogP of 8.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-7-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).