(1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25FN4O — CID 164688038

IUPAC(1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ncc(F)cn3)C2)c2cccc(=O)n21
InChIInChI=1S/C20H25FN4O/c1-13(2)6-7-18-15-8-14(17-4-3-5-19(26)25(17)18)11-24(12-15)20-22-9-16(21)10-23-20/h3-5,9-10,13-15,18H,6-8,11-12H2,1-2H3/t14-,15+,18+/m1/s1
InChIKeyVRSGXXZIPWBHKV-VKJFTORMSA-N
MW356.45 g/mol
LogP3.38
Rot. Bonds4

About (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164688038) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164688038
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ncc(F)cn3)C2)c2cccc(=O)n21
InChIInChI=1S/C20H25FN4O/c1-13(2)6-7-18-15-8-14(17-4-3-5-19(26)25(17)18)11-24(12-15)20-22-9-16(21)10-23-20/h3-5,9-10,13-15,18H,6-8,11-12H2,1-2H3/t14-,15+,18+/m1/s1
InChIKeyVRSGXXZIPWBHKV-VKJFTORMSA-N
XLogP3.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

4-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172591775
5-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172592633
3-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]-1H-pyridin-2-one
CID 172590393
(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
3-{[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]methyl}-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 126942107
6-Tert-butyl-3-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944346
4-[1-(5-fluoro-2-pyrimidinyl)-4-piperidinyl]-1-methyl-2(1H)-pyridinone
CID 138379444
(1R,8S,9S)-11-(6-ethyl-5-fluoro-4-pyrimidinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 164694454
(1R,8S,9S)-8-(3-methylbutyl)-11-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one formate
CID 165424033
formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166599058
N-{[(1R,8R,9S)-11-(5-fluoro-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}cyclobutanecarboxamide
CID 168060159

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164688038) is (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ncc(F)cn3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VRSGXXZIPWBHKV-VKJFTORMSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-13(2)6-7-18-15-8-14(17-4-3-5-19(26)25(17)18)11-24(12-15)20-22-9-16(21)10-23-20/h3-5,9-10,13-15,18H,6-8,11-12H2,1-2H3/t14-,15+,18+/m1/s1.
What are the key properties of (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 356.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-(5-fluoropyrimidin-2-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164688038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).