(1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H29N3O2 — CID 172668226

IUPAC(1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN(Cc1ccco1)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C21H29N3O2/c1-15(2)11-23(14-19-4-3-7-26-19)13-17-5-6-20-18-8-16(9-22-10-18)12-24(20)21(17)25/h3-7,15-16,18,22H,8-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyRRWRNJSGEOUEPB-FUHWJXTLSA-N
MW355.48 g/mol
LogP2.81
Rot. Bonds6

About (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172668226) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172668226
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN(Cc1ccco1)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C21H29N3O2/c1-15(2)11-23(14-19-4-3-7-26-19)13-17-5-6-20-18-8-16(9-22-10-18)12-24(20)21(17)25/h3-7,15-16,18,22H,8-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyRRWRNJSGEOUEPB-FUHWJXTLSA-N
XLogP2.81
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172911349
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669025
(1R,9S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896304
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896265
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
CID 42641684
(1R,9S)-N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172656748
(1R,9S)-5-[(4-cyclohexylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897543
N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 172911962
3,3-dimethyl-N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]butanamide
CID 11884467
(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912288

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172668226) is (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CN(Cc1ccco1)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RRWRNJSGEOUEPB-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(2)11-23(14-19-4-3-7-26-19)13-17-5-6-20-18-8-16(9-22-10-18)12-24(20)21(17)25/h3-7,15-16,18,22H,8-14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 355.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172668226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).