(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H26FN5O2 — CID 175641229

IUPAC(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CC[C@@H](F)C4)c(=O)n2C3)ccn1
InChIInChI=1S/C22H26FN5O2/c23-18-4-6-26(13-18)11-16-1-2-19-17-7-14(10-28(19)22(16)30)9-27(12-17)21(29)15-3-5-25-20(24)8-15/h1-3,5,8,14,17-18H,4,6-7,9-13H2,(H2,24,25)/t14-,17+,18+/m0/s1
InChIKeyVLPUREXQOQBUKU-BMGDILEWSA-N
MW411.48 g/mol
LogP1.63
Rot. Bonds3

About (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175641229) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175641229
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESNc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CC[C@@H](F)C4)c(=O)n2C3)ccn1
InChIInChI=1S/C22H26FN5O2/c23-18-4-6-26(13-18)11-16-1-2-19-17-7-14(10-28(19)22(16)30)9-27(12-17)21(29)15-3-5-25-20(24)8-15/h1-3,5,8,14,17-18H,4,6-7,9-13H2,(H2,24,25)/t14-,17+,18+/m0/s1
InChIKeyVLPUREXQOQBUKU-BMGDILEWSA-N
XLogP1.63
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,9S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-11-(2-methylpyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643410
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172665329
(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501801
(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500226
(1R,9S)-11-benzoyl-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990870
(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502315
(1R,9S)-11-[(2S)-2-aminopropanoyl]-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644644
(1R,9R)-11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162908750
11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133799
(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162920663
(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711
(1R,9S)-11-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896977

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175641229) is (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Nc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CC[C@@H](F)C4)c(=O)n2C3)ccn1.
What is the InChIKey of (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VLPUREXQOQBUKU-BMGDILEWSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-18-4-6-26(13-18)11-16-1-2-19-17-7-14(10-28(19)22(16)30)9-27(12-17)21(29)15-3-5-25-20(24)8-15/h1-3,5,8,14,17-18H,4,6-7,9-13H2,(H2,24,25)/t14-,17+,18+/m0/s1.
What are the key properties of (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 411.48 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2-aminopyridine-4-carbonyl)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175641229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).