6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

C27H34FN3O2 — CID 143174778

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3ncn(CC4CCCN(C(C)C)C4)c(=O)c3c2)c1
InChIInChI=1S/C27H34FN3O2/c1-18(2)16-33-24-11-22(10-23(28)13-24)21-7-8-26-25(12-21)27(32)31(17-29-26)15-20-6-5-9-30(14-20)19(3)4/h7-8,10-13,17-20H,5-6,9,14-16H2,1-4H3
InChIKeyRVUDZWZDHAWZPC-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.36
Rot. Bonds7

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (PubChem CID 143174778) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
PubChem CID143174778
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3ncn(CC4CCCN(C(C)C)C4)c(=O)c3c2)c1
InChIInChI=1S/C27H34FN3O2/c1-18(2)16-33-24-11-22(10-23(28)13-24)21-7-8-26-25(12-21)27(32)31(17-29-26)15-20-6-5-9-30(14-20)19(3)4/h7-8,10-13,17-20H,5-6,9,14-16H2,1-4H3
InChIKeyRVUDZWZDHAWZPC-UHFFFAOYSA-N
XLogP5.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (CID 143174778) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is CC(C)COc1cc(F)cc(-c2ccc3ncn(CC4CCCN(C(C)C)C4)c(=O)c3c2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The InChIKey is RVUDZWZDHAWZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-18(2)16-33-24-11-22(10-23(28)13-24)21-7-8-26-25(12-21)27(32)31(17-29-26)15-20-6-5-9-30(14-20)19(3)4/h7-8,10-13,17-20H,5-6,9,14-16H2,1-4H3.
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one has a molecular weight of 451.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 143174778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).