8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C30H31FN6O2 — CID 11443894

IUPAC8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(CC(CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIInChI=1S/C30H31FN6O2/c1-19-13-20(15-23-17-33-35-28(19)23)14-22(26-7-2-3-10-32-26)16-27(38)36-11-8-24(9-12-36)37-18-21-5-4-6-25(31)29(21)34-30(37)39/h2-7,10,13,15,17,22,24H,8-9,11-12,14,16,18H2,1H3,(H,33,35)(H,34,39)
InChIKeySGXAQLSYIHWZKV-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.16
Rot. Bonds6

About 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 11443894) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID11443894
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(CC(CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIInChI=1S/C30H31FN6O2/c1-19-13-20(15-23-17-33-35-28(19)23)14-22(26-7-2-3-10-32-26)16-27(38)36-11-8-24(9-12-36)37-18-21-5-4-6-25(31)29(21)34-30(37)39/h2-7,10,13,15,17,22,24H,8-9,11-12,14,16,18H2,1H3,(H,33,35)(H,34,39)
InChIKeySGXAQLSYIHWZKV-UHFFFAOYSA-N
XLogP5.16
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 11443894) is 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1cc(CC(CC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)c2ccccn2)cc2cn[nH]c12.
What is the InChIKey of 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is SGXAQLSYIHWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-19-13-20(15-23-17-33-35-28(19)23)14-22(26-7-2-3-10-32-26)16-27(38)36-11-8-24(9-12-36)37-18-21-5-4-6-25(31)29(21)34-30(37)39/h2-7,10,13,15,17,22,24H,8-9,11-12,14,16,18H2,1H3,(H,33,35)(H,34,39).
What are the key properties of 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 526.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 11443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).