6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one

C24H22FN3O2 — CID 53260768

IUPAC6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3cccc(F)c3)c3cnccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H22FN3O2/c25-17-5-3-4-15(11-17)10-16-12-19-23(18-8-9-26-13-20(16)18)27-14-28(24(19)30)21-6-1-2-7-22(21)29/h3-5,8-9,11-14,21-22,29H,1-2,6-7,10H2/t21-,22-/m0/s1
InChIKeyUAWBBSTYAFSPJT-VXKWHMMOSA-N
MW403.46 g/mol
LogP4.15
Rot. Bonds3

About 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one

6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one (PubChem CID 53260768) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one
PubChem CID53260768
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3cccc(F)c3)c3cnccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H22FN3O2/c25-17-5-3-4-15(11-17)10-16-12-19-23(18-8-9-26-13-20(16)18)27-14-28(24(19)30)21-6-1-2-7-22(21)29/h3-5,8-9,11-14,21-22,29H,1-2,6-7,10H2/t21-,22-/m0/s1
InChIKeyUAWBBSTYAFSPJT-VXKWHMMOSA-N
XLogP4.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one (CID 53260768) is 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one is O=c1c2cc(Cc3cccc(F)c3)c3cnccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one?
The InChIKey is UAWBBSTYAFSPJT-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-17-5-3-4-15(11-17)10-16-12-19-23(18-8-9-26-13-20(16)18)27-14-28(24(19)30)21-6-1-2-7-22(21)29/h3-5,8-9,11-14,21-22,29H,1-2,6-7,10H2/t21-,22-/m0/s1.
What are the key properties of 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one?
6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one has a molecular weight of 403.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,4-h]quinazolin-4-one is sourced from PubChem (CID 53260768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).