7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione

C24H28FN4O2+ — CID 123863018

IUPAC7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione
SMILESCCC(C)c1ccc2c(c1)nc1c(=O)[nH]c(=O)[nH]c1[n+]2CCCC1=CC=C(F)C(C)C1
InChIInChI=1S/C24H27FN4O2/c1-4-14(2)17-8-10-20-19(13-17)26-21-22(27-24(31)28-23(21)30)29(20)11-5-6-16-7-9-18(25)15(3)12-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,28,30,31)/p+1
InChIKeyXELPPYDQSGPWEY-UHFFFAOYSA-O
MW423.51 g/mol
LogP4.17
Rot. Bonds6

About 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione

7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione (PubChem CID 123863018) has the molecular formula C24H28FN4O2+ and a molecular weight of 423.51 g/mol. Its IUPAC name is 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione.

Molecular Properties

Compound Name7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione
PubChem CID123863018
Molecular FormulaC24H28FN4O2+
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione
SMILESCCC(C)c1ccc2c(c1)nc1c(=O)[nH]c(=O)[nH]c1[n+]2CCCC1=CC=C(F)C(C)C1
InChIInChI=1S/C24H27FN4O2/c1-4-14(2)17-8-10-20-19(13-17)26-21-22(27-24(31)28-23(21)30)29(20)11-5-6-16-7-9-18(25)15(3)12-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,28,30,31)/p+1
InChIKeyXELPPYDQSGPWEY-UHFFFAOYSA-O
XLogP4.17
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione?
The IUPAC name of 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione (CID 123863018) is 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione.
What is the SMILES notation for 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione?
The canonical SMILES for 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione is CCC(C)c1ccc2c(c1)nc1c(=O)[nH]c(=O)[nH]c1[n+]2CCCC1=CC=C(F)C(C)C1.
What is the InChIKey of 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione?
The InChIKey is XELPPYDQSGPWEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27FN4O2/c1-4-14(2)17-8-10-20-19(13-17)26-21-22(27-24(31)28-23(21)30)29(20)11-5-6-16-7-9-18(25)15(3)12-16/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,28,30,31)/p+1.
What are the key properties of 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione?
7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione has a molecular weight of 423.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-10-[3-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)propyl]-1H-benzo[g]pteridin-10-ium-2,4-dione is sourced from PubChem (CID 123863018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).