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

C20H17FN4O5 — CID 135944512

IUPAC2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C20H17FN4O5/c21-12-5-13-17(26)11(9-30-18(13)16(6-12)25(28)29)7-24-4-3-15-14(8-24)20(27)23-19(22-15)10-1-2-10/h5-6,9-10H,1-4,7-8H2,(H,22,23,27)
InChIKeyAFAXUWXACBNUAC-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.36
Rot. Bonds4

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

2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944512) has the molecular formula C20H17FN4O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944512
Molecular FormulaC20H17FN4O5
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2
InChIInChI=1S/C20H17FN4O5/c21-12-5-13-17(26)11(9-30-18(13)16(6-12)25(28)29)7-24-4-3-15-14(8-24)20(27)23-19(22-15)10-1-2-10/h5-6,9-10H,1-4,7-8H2,(H,22,23,27)
InChIKeyAFAXUWXACBNUAC-UHFFFAOYSA-N
XLogP2.36
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944512) is 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CN(Cc1coc3c([N+](=O)[O-])cc(F)cc3c1=O)CC2.
What is the InChIKey of 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AFAXUWXACBNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5/c21-12-5-13-17(26)11(9-30-18(13)16(6-12)25(28)29)7-24-4-3-15-14(8-24)20(27)23-19(22-15)10-1-2-10/h5-6,9-10H,1-4,7-8H2,(H,22,23,27).
What are the key properties of 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 412.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[(6-fluoro-8-nitro-4-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).