6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H17FN4O5 — CID 135944503

IUPAC6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C23H17FN4O5/c24-15-8-16-20(29)14(12-33-21(16)19(9-15)28(31)32)10-27-7-6-18-17(11-27)23(30)26-22(25-18)13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,25,26,30)
InChIKeyRPQSWEXNDHMWKL-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.15
Rot. Bonds4

About 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944503) has the molecular formula C23H17FN4O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944503
Molecular FormulaC23H17FN4O5
Molecular Weight448.41 g/mol
Exact Mass448.12
IUPAC Name6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C23H17FN4O5/c24-15-8-16-20(29)14(12-33-21(16)19(9-15)28(31)32)10-27-7-6-18-17(11-27)23(30)26-22(25-18)13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,25,26,30)
InChIKeyRPQSWEXNDHMWKL-UHFFFAOYSA-N
XLogP3.15
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-8-nitro-3-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24913033
3-[[2-[(3-Fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407777
3-[[2-[(2-Fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411435
3-[[2-[(4-Fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126413141
6-[(6-Fluoro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862215
2-(4-Aminophenyl)-6-[(6-fluoro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862225
6-[(4-Methoxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919976
6-[(6-Nitro-4-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942144
6-[(6-Nitro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942156
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944498
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944499
6-[(6-Fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944500

Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944503) is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2.
What is the InChIKey of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RPQSWEXNDHMWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O5/c24-15-8-16-20(29)14(12-33-21(16)19(9-15)28(31)32)10-27-7-6-18-17(11-27)23(30)26-22(25-18)13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,25,26,30).
What are the key properties of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 448.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).