(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H31F3N2O2 — CID 164699813

IUPAC(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3ccc(C(F)(F)F)o3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31F3N2O2/c1-14(2)6-8-19-16-10-15(18-4-3-5-21(28)27(18)19)11-26(12-16)13-17-7-9-20(29-17)22(23,24)25/h7,9,14-16,18-19H,3-6,8,10-13H2,1-2H3/t15-,16+,18+,19+/m1/s1
InChIKeyMYOATCWXTMILRO-NEPXVJNWSA-N
MW412.50 g/mol
LogP4.94
Rot. Bonds5

About (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164699813) has the molecular formula C22H31F3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164699813
Molecular FormulaC22H31F3N2O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3ccc(C(F)(F)F)o3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31F3N2O2/c1-14(2)6-8-19-16-10-15(18-4-3-5-21(28)27(18)19)11-26(12-16)13-17-7-9-20(29-17)22(23,24)25/h7,9,14-16,18-19H,3-6,8,10-13H2,1-2H3/t15-,16+,18+,19+/m1/s1
InChIKeyMYOATCWXTMILRO-NEPXVJNWSA-N
XLogP4.94
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
formic acid;2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 166599429
(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598906
(1R,2S,8S,9S)-11-(3-methoxy-6-methyl-2-pyridinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692459
(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164691215
(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692103
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163310373
(1R,2S,8S,9S)-11-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307952
(1R,2S,8S,9S)-11-(1,3-benzoxazol-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689966
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317302

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164699813) is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3ccc(C(F)(F)F)o3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is MYOATCWXTMILRO-NEPXVJNWSA-N. The full InChI is InChI=1S/C22H31F3N2O2/c1-14(2)6-8-19-16-10-15(18-4-3-5-21(28)27(18)19)11-26(12-16)13-17-7-9-20(29-17)22(23,24)25/h7,9,14-16,18-19H,3-6,8,10-13H2,1-2H3/t15-,16+,18+,19+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 412.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164699813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).