6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

C28H29FN4O3 — CID 53302684

IUPAC6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C28H29FN4O3/c29-28(25-7-3-4-11-30-25)9-12-32(13-10-28)16-19-15-22-26(21-6-2-1-5-20(19)21)31-18-33(27(22)35)23-8-14-36-17-24(23)34/h1-7,11,15,18,23-24,34H,8-10,12-14,16-17H2/t23-,24-/m0/s1
InChIKeyKMIWADVMQWGBPC-ZEQRLZLVSA-N
MW488.56 g/mol
LogP3.73
Rot. Bonds4

About 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (PubChem CID 53302684) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
PubChem CID53302684
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C28H29FN4O3/c29-28(25-7-3-4-11-30-25)9-12-32(13-10-28)16-19-15-22-26(21-6-2-1-5-20(19)21)31-18-33(27(22)35)23-8-14-36-17-24(23)34/h1-7,11,15,18,23-24,34H,8-10,12-14,16-17H2/t23-,24-/m0/s1
InChIKeyKMIWADVMQWGBPC-ZEQRLZLVSA-N
XLogP3.73
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridazin-4-ylpiperidine-4-carbonitrile
CID 53302796
6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75598971
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
CID 75599103
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000939
6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 71042408
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51001260
6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 53260278
3-(2-hydroxycyclohexyl)-6-[[2-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 122447289
1-[[3-[(1S,2S)-2-hydroxycyclohexyl]-4-oxopyrido[3,4-h]quinazolin-6-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
CID 53303659
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (CID 53302684) is 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is O=c1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.
What is the InChIKey of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The InChIKey is KMIWADVMQWGBPC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H29FN4O3/c29-28(25-7-3-4-11-30-25)9-12-32(13-10-28)16-19-15-22-26(21-6-2-1-5-20(19)21)31-18-33(27(22)35)23-8-14-36-17-24(23)34/h1-7,11,15,18,23-24,34H,8-10,12-14,16-17H2/t23-,24-/m0/s1.
What are the key properties of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one has a molecular weight of 488.56 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 53302684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).