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

C21H24FN5O2 — CID 175645472

IUPAC(1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ncccn1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CC[C@H](F)C3)c(=O)n1C2
InChIInChI=1S/C21H24FN5O2/c22-17-4-7-25(13-17)11-15-2-3-18-16-8-14(10-27(18)20(15)28)9-26(12-16)21(29)19-23-5-1-6-24-19/h1-3,5-6,14,16-17H,4,7-13H2/t14-,16+,17-/m0/s1
InChIKeyWAYFDGFOXFMVRB-UAGQMJEPSA-N
MW397.45 g/mol
LogP1.44
Rot. Bonds3

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

(1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175645472) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175645472
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ncccn1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CC[C@H](F)C3)c(=O)n1C2
InChIInChI=1S/C21H24FN5O2/c22-17-4-7-25(13-17)11-15-2-3-18-16-8-14(10-27(18)20(15)28)9-26(12-16)21(29)19-23-5-1-6-24-19/h1-3,5-6,14,16-17H,4,7-13H2/t14-,16+,17-/m0/s1
InChIKeyWAYFDGFOXFMVRB-UAGQMJEPSA-N
XLogP1.44
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175645472) is (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ncccn1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CC[C@H](F)C3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WAYFDGFOXFMVRB-UAGQMJEPSA-N. The full InChI is InChI=1S/C21H24FN5O2/c22-17-4-7-25(13-17)11-15-2-3-18-16-8-14(10-27(18)20(15)28)9-26(12-16)21(29)19-23-5-1-6-24-19/h1-3,5-6,14,16-17H,4,7-13H2/t14-,16+,17-/m0/s1.
What are the key properties of (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 397.45 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-11-(pyrimidine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175645472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).