(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H24N2O — CID 23911018

IUPAC(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1ccc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C20H24N2O/c1-2-15-6-8-16(9-7-15)11-21-12-17-10-18(14-21)19-4-3-5-20(23)22(19)13-17/h3-9,17-18H,2,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyIAIHXPIOAZBTLB-ZWKOTPCHSA-N
MW308.43 g/mol
LogP3.03
Rot. Bonds3

About (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 23911018) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID23911018
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1ccc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C20H24N2O/c1-2-15-6-8-16(9-7-15)11-21-12-17-10-18(14-21)19-4-3-5-20(23)22(19)13-17/h3-9,17-18H,2,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyIAIHXPIOAZBTLB-ZWKOTPCHSA-N
XLogP3.03
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,9S)-11-[[4-(diethylamino)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117834
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
11-[[4-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 146077830
N-hydroxy-4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzeneamine oxide
CID 163119922
(1S,9S)-11-(naphthalen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117828
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride
CID 138987230
(1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353805
(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163134960
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 23911018) is (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCc1ccc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IAIHXPIOAZBTLB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24N2O/c1-2-15-6-8-16(9-7-15)11-21-12-17-10-18(14-21)19-4-3-5-20(23)22(19)13-17/h3-9,17-18H,2,10-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 308.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 23911018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).