6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one

C28H23FN4O3 — CID 53260278

IUPAC6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(-c4cncc(F)c4)cc3)c3cccnc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C28H23FN4O3/c29-21-11-20(13-30-14-21)18-5-3-17(4-6-18)10-19-12-23-27(26-22(19)2-1-8-31-26)32-16-33(28(23)35)24-7-9-36-15-25(24)34/h1-6,8,11-14,16,24-25,34H,7,9-10,15H2/t24-,25-/m0/s1
InChIKeyJJPQQPHOSVDIDJ-DQEYMECFSA-N
MW482.52 g/mol
LogP4.06
Rot. Bonds4

About 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one

6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one (PubChem CID 53260278) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
PubChem CID53260278
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(-c4cncc(F)c4)cc3)c3cccnc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C28H23FN4O3/c29-21-11-20(13-30-14-21)18-5-3-17(4-6-18)10-19-12-23-27(26-22(19)2-1-8-31-26)32-16-33(28(23)35)24-7-9-36-15-25(24)34/h1-6,8,11-14,16,24-25,34H,7,9-10,15H2/t24-,25-/m0/s1
InChIKeyJJPQQPHOSVDIDJ-DQEYMECFSA-N
XLogP4.06
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.06
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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Launch Full Analysis

Related Compounds

6-[(6-fluoro-3-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 67969952
6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
CID 53260435
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-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 71042408
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51000939
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259786
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53260119
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(6-methoxypyrazin-2-yl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259625
6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
CID 51001260
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzoic acid
CID 135362903
4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]-N-(oxolan-3-yl)benzamide
CID 142459085

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one (CID 53260278) is 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one is O=c1c2cc(Cc3ccc(-c4cncc(F)c4)cc3)c3cccnc3c2ncn1[C@H]1CCOC[C@@H]1O.
What is the InChIKey of 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
The InChIKey is JJPQQPHOSVDIDJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H23FN4O3/c29-21-11-20(13-30-14-21)18-5-3-17(4-6-18)10-19-12-23-27(26-22(19)2-1-8-31-26)32-16-33(28(23)35)24-7-9-36-15-25(24)34/h1-6,8,11-14,16,24-25,34H,7,9-10,15H2/t24-,25-/m0/s1.
What are the key properties of 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one has a molecular weight of 482.52 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 53260278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).