7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one

C30H30ClFN6O2 — CID 157096463

IUPAC7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(F)ccc2c(=O)[nH]1.Cc1nc2cc(N3CCC(CN)(c4ccc(Cl)cc4)CC3)ccc2c(=O)[nH]1
InChIInChI=1S/C21H23ClN4O.C9H7FN2O/c1-14-24-19-12-17(6-7-18(19)20(27)25-14)26-10-8-21(13-23,9-11-26)15-2-4-16(22)5-3-15;1-5-11-8-4-6(10)2-3-7(8)9(13)12-5/h2-7,12H,8-11,13,23H2,1H3,(H,24,25,27);2-4H,1H3,(H,11,12,13)
InChIKeyAFGOLDUISSYXJD-UHFFFAOYSA-N
MW561.06 g/mol
LogP4.75
Rot. Bonds3

About 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one

7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one (PubChem CID 157096463) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one
PubChem CID157096463
Molecular FormulaC30H30ClFN6O2
Molecular Weight561.06 g/mol
Exact Mass560.21
IUPAC Name7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(F)ccc2c(=O)[nH]1.Cc1nc2cc(N3CCC(CN)(c4ccc(Cl)cc4)CC3)ccc2c(=O)[nH]1
InChIInChI=1S/C21H23ClN4O.C9H7FN2O/c1-14-24-19-12-17(6-7-18(19)20(27)25-14)26-10-8-21(13-23,9-11-26)15-2-4-16(22)5-3-15;1-5-11-8-4-6(10)2-3-7(8)9(13)12-5/h2-7,12H,8-11,13,23H2,1H3,(H,24,25,27);2-4H,1H3,(H,11,12,13)
InChIKeyAFGOLDUISSYXJD-UHFFFAOYSA-N
XLogP4.75
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one (CID 157096463) is 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one is Cc1nc2cc(F)ccc2c(=O)[nH]1.Cc1nc2cc(N3CCC(CN)(c4ccc(Cl)cc4)CC3)ccc2c(=O)[nH]1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one?
The InChIKey is AFGOLDUISSYXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.C9H7FN2O/c1-14-24-19-12-17(6-7-18(19)20(27)25-14)26-10-8-21(13-23,9-11-26)15-2-4-16(22)5-3-15;1-5-11-8-4-6(10)2-3-7(8)9(13)12-5/h2-7,12H,8-11,13,23H2,1H3,(H,24,25,27);2-4H,1H3,(H,11,12,13).
What are the key properties of 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one?
7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one has a molecular weight of 561.06 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 157096463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).