6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one

C29H25FN4O2 — CID 46208391

IUPAC6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(-c4cncc(F)c4)nc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H25FN4O2/c30-21-12-20(15-31-16-21)25-10-9-18(14-32-25)11-19-13-24-28(23-6-2-1-5-22(19)23)33-17-34(29(24)36)26-7-3-4-8-27(26)35/h1-2,5-6,9-10,12-17,26-27,35H,3-4,7-8,11H2/t26-,27-/m0/s1
InChIKeyLMYWFTRPBZJAEK-SVBPBHIXSA-N
MW480.54 g/mol
LogP5.21
Rot. Bonds4

About 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one

6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (PubChem CID 46208391) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
PubChem CID46208391
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(-c4cncc(F)c4)nc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H25FN4O2/c30-21-12-20(15-31-16-21)25-10-9-18(14-32-25)11-19-13-24-28(23-6-2-1-5-22(19)23)33-17-34(29(24)36)26-7-3-4-8-27(26)35/h1-2,5-6,9-10,12-17,26-27,35H,3-4,7-8,11H2/t26-,27-/m0/s1
InChIKeyLMYWFTRPBZJAEK-SVBPBHIXSA-N
XLogP5.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (CID 46208391) is 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(-c4cncc(F)c4)nc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The InChIKey is LMYWFTRPBZJAEK-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H25FN4O2/c30-21-12-20(15-31-16-21)25-10-9-18(14-32-25)11-19-13-24-28(23-6-2-1-5-22(19)23)33-17-34(29(24)36)26-7-3-4-8-27(26)35/h1-2,5-6,9-10,12-17,26-27,35H,3-4,7-8,11H2/t26-,27-/m0/s1.
What are the key properties of 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one has a molecular weight of 480.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 46208391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).