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

C29H31FN4O2 — CID 53303663

IUPAC6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H31FN4O2/c30-29(26-11-5-6-14-31-26)12-15-33(16-13-29)18-20-17-23-27(22-8-2-1-7-21(20)22)32-19-34(28(23)36)24-9-3-4-10-25(24)35/h1-2,5-8,11,14,17,19,24-25,35H,3-4,9-10,12-13,15-16,18H2/t24-,25-/m0/s1
InChIKeyNAECAKZCEVXTDK-DQEYMECFSA-N
MW486.59 g/mol
LogP4.88
Rot. Bonds4

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

6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (PubChem CID 53303663) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
PubChem CID53303663
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H31FN4O2/c30-29(26-11-5-6-14-31-26)12-15-33(16-13-29)18-20-17-23-27(22-8-2-1-7-21(20)22)32-19-34(28(23)36)24-9-3-4-10-25(24)35/h1-2,5-8,11,14,17,19,24-25,35H,3-4,9-10,12-13,15-16,18H2/t24-,25-/m0/s1
InChIKeyNAECAKZCEVXTDK-DQEYMECFSA-N
XLogP4.88
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.88
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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Related Compounds

Mk-7622
CID 46207733
3-(4-Morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one
CID 133107911
Benzoquinazolinone 12
CID 46196414
6-[(6-Chloropyridin-3-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4(3H)-one
CID 46208126
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 46208633
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 46208857
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71042769
3-[(1S,2S)-2-hydroxycyclohexyl]-6-(pyridin-3-ylmethyl)benzo[h]quinazolin-4-one
CID 46208858
3-(3-Morpholin-4-ylpropyl)-6-quinolin-4-ylquinazolin-4-one
CID 145983444
2-[(4-Hydroxycyclohexyl)amino]-4-[5-(6-methylquinolin-3-yl)isoquinolin-1-yl]benzamide
CID 89886860
2-[(4-Hydroxycyclohexyl)amino]-4-(5-pyridin-3-ylisoquinolin-1-yl)benzamide
CID 89886895
4-((4-Cyano-4-(pyridin-2-yl)piperidin-1-yl)methyl)-1-fluoro-N-((1S,2S)-2-hydroxycyclohexyl)-2-naphthamide
CID 122668785

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (CID 53303663) is 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is O=c1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The InChIKey is NAECAKZCEVXTDK-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31FN4O2/c30-29(26-11-5-6-14-31-26)12-15-33(16-13-29)18-20-17-23-27(22-8-2-1-7-21(20)22)32-19-34(28(23)36)24-9-3-4-10-25(24)35/h1-2,5-8,11,14,17,19,24-25,35H,3-4,9-10,12-13,15-16,18H2/t24-,25-/m0/s1.
What are the key properties of 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one has a molecular weight of 486.59 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 53303663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).