furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

C16H20N4O2 — CID 163336383

IUPACfuran-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESCCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)c1ccoc1
InChIInChI=1S/C16H20N4O2/c1-2-3-14-17-18-15-8-12-4-5-13(9-19(14)15)20(12)16(21)11-6-7-22-10-11/h6-7,10,12-13H,2-5,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyUGPURNBMFFXDLU-QWHCGFSZSA-N
MW300.36 g/mol
LogP2.05
Rot. Bonds3

About furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone

furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (PubChem CID 163336383) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.

Molecular Properties

Compound Namefuran-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
PubChem CID163336383
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namefuran-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
SMILESCCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)c1ccoc1
InChIInChI=1S/C16H20N4O2/c1-2-3-14-17-18-15-8-12-4-5-13(9-19(14)15)20(12)16(21)11-6-7-22-10-11/h6-7,10,12-13H,2-5,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyUGPURNBMFFXDLU-QWHCGFSZSA-N
XLogP2.05
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone with MolForge

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Related Compounds

2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one
CID 163336105
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337565
[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 163336748
(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336171
(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336652
(2,6-dimethylpiperidin-1-yl)-(furan-3-yl)methanone
CID 128538257
N-[(1R,5S)-8-(furan-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
CID 91912190
N-[8-(furan-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 156610236
(3S)-N-ethyl-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 30830527
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
(3-ethyl-4-hydroxypiperidin-1-yl)-(furan-3-yl)methanone
CID 114509899
4-ethyl-N-[1-(furan-3-carbonyl)piperidin-4-yl]thiadiazole-5-carboxamide
CID 38213671

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The IUPAC name of furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone (CID 163336383) is furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone.
What is the SMILES notation for furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The canonical SMILES for furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is CCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)c1ccoc1.
What is the InChIKey of furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
The InChIKey is UGPURNBMFFXDLU-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-3-14-17-18-15-8-12-4-5-13(9-19(14)15)20(12)16(21)11-6-7-22-10-11/h6-7,10,12-13H,2-5,8-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone?
furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone has a molecular weight of 300.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone is sourced from PubChem (CID 163336383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).