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

C22H16FN5O5 — CID 135944506

IUPAC6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C22H16FN5O5/c23-14-7-15-19(29)13(11-33-20(15)18(8-14)28(31)32)9-27-6-3-17-16(10-27)22(30)26-21(25-17)12-1-4-24-5-2-12/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,25,26,30)
InChIKeyBZBIERJYZKBASU-UHFFFAOYSA-N
MW449.40 g/mol
LogP2.54
Rot. Bonds4

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

6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944506) has the molecular formula C22H16FN5O5 and a molecular weight of 449.40 g/mol. Its IUPAC name is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-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-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944506
Molecular FormulaC22H16FN5O5
Molecular Weight449.40 g/mol
Exact Mass449.11
IUPAC Name6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C22H16FN5O5/c23-14-7-15-19(29)13(11-33-20(15)18(8-14)28(31)32)9-27-6-3-17-16(10-27)22(30)26-21(25-17)12-1-4-24-5-2-12/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,25,26,30)
InChIKeyBZBIERJYZKBASU-UHFFFAOYSA-N
XLogP2.54
TPSA135.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-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-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944506) is 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)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-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BZBIERJYZKBASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O5/c23-14-7-15-19(29)13(11-33-20(15)18(8-14)28(31)32)9-27-6-3-17-16(10-27)22(30)26-21(25-17)12-1-4-24-5-2-12/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,25,26,30).
What are the key properties of 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 449.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).