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

C16H24N2O — CID 162633772

IUPAC(1R,8S,9S)-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]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C16H24N2O/c1-11(2)6-7-15-13-8-12(9-17-10-13)14-4-3-5-16(19)18(14)15/h3-5,11-13,15,17H,6-10H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyMEZYQRZJEMLHLA-IPYPFGDCSA-N
MW260.38 g/mol
LogP2.53
Rot. Bonds3

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

(1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162633772) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162633772
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(1R,8S,9S)-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]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C16H24N2O/c1-11(2)6-7-15-13-8-12(9-17-10-13)14-4-3-5-16(19)18(14)15/h3-5,11-13,15,17H,6-10H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyMEZYQRZJEMLHLA-IPYPFGDCSA-N
XLogP2.53
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162633772) is (1R,8S,9S)-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)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-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]2CNC[C@@H](C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MEZYQRZJEMLHLA-IPYPFGDCSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11(2)6-7-15-13-8-12(9-17-10-13)14-4-3-5-16(19)18(14)15/h3-5,11-13,15,17H,6-10H2,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of (1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 260.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162633772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).