6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one

C24H25FN4O2 — CID 71014123

IUPAC6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccnc(F)c3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21
InChIInChI=1S/C24H25FN4O2/c1-28-10-4-5-17-16(11-15-8-9-26-21(25)12-15)13-18-22(23(17)28)27-14-29(24(18)31)19-6-2-3-7-20(19)30/h4-5,8-9,12-14,19-20,30H,2-3,6-7,10-11H2,1H3/t19-,20-/m0/s1
InChIKeyMKXCXUXOKRLIKO-PMACEKPBSA-N
MW420.49 g/mol
LogP3.46
Rot. Bonds3

About 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one

6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (PubChem CID 71014123) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
PubChem CID71014123
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one
SMILESCN1CC=Cc2c(Cc3ccnc(F)c3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21
InChIInChI=1S/C24H25FN4O2/c1-28-10-4-5-17-16(11-15-8-9-26-21(25)12-15)13-18-22(23(17)28)27-14-29(24(18)31)19-6-2-3-7-20(19)30/h4-5,8-9,12-14,19-20,30H,2-3,6-7,10-11H2,1H3/t19-,20-/m0/s1
InChIKeyMKXCXUXOKRLIKO-PMACEKPBSA-N
XLogP3.46
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one (CID 71014123) is 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is CN1CC=Cc2c(Cc3ccnc(F)c3)cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c21.
What is the InChIKey of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
The InChIKey is MKXCXUXOKRLIKO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-28-10-4-5-17-16(11-15-8-9-26-21(25)12-15)13-18-22(23(17)28)27-14-29(24(18)31)19-6-2-3-7-20(19)30/h4-5,8-9,12-14,19-20,30H,2-3,6-7,10-11H2,1H3/t19-,20-/m0/s1.
What are the key properties of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one?
6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one has a molecular weight of 420.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-10-methyl-9H-pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71014123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).