8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C20H21FN4O3 — CID 145084129

IUPAC8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCCC(CC(=O)N1c2nc(C(=O)O)ccc2N2CCC1C2)c1ccc(F)cn1
InChIInChI=1S/C20H21FN4O3/c1-2-12(15-4-3-13(21)10-22-15)9-18(26)25-14-7-8-24(11-14)17-6-5-16(20(27)28)23-19(17)25/h3-6,10,12,14H,2,7-9,11H2,1H3,(H,27,28)
InChIKeyMUDQMWXOWSCYSJ-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.82
Rot. Bonds5

About 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 145084129) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID145084129
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCCC(CC(=O)N1c2nc(C(=O)O)ccc2N2CCC1C2)c1ccc(F)cn1
InChIInChI=1S/C20H21FN4O3/c1-2-12(15-4-3-13(21)10-22-15)9-18(26)25-14-7-8-24(11-14)17-6-5-16(20(27)28)23-19(17)25/h3-6,10,12,14H,2,7-9,11H2,1H3,(H,27,28)
InChIKeyMUDQMWXOWSCYSJ-UHFFFAOYSA-N
XLogP2.82
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Related Compounds

6H-Dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(2-carboxy-1H-pyrrol-4-yl)-
CID 15956293
5-[1-[Methyl-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid
CID 71238346
1-Tert-butyl-3-[2-[(5-fluoro-6-methoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 118878048
(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352453
(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352479
methyl (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121352532
7-[(5-Fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid
CID 121352584
methyl (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121352631
methyl (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121352659
(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352784
8-[(3,5-Difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121358015
Methyl 8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121358061

Frequently Asked Questions

What is the IUPAC name of 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 145084129) is 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is CCC(CC(=O)N1c2nc(C(=O)O)ccc2N2CCC1C2)c1ccc(F)cn1.
What is the InChIKey of 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is MUDQMWXOWSCYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-2-12(15-4-3-13(21)10-22-15)9-18(26)25-14-7-8-24(11-14)17-6-5-16(20(27)28)23-19(17)25/h3-6,10,12,14H,2,7-9,11H2,1H3,(H,27,28).
What are the key properties of 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(5-fluoro-2-pyridinyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 145084129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).