(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C26H28N4O — CID 164693519

IUPAC(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4cnc5ccccc5n4)C3)[C@H](Cc3ccccc3)N12
InChIInChI=1S/C26H28N4O/c31-26-12-6-11-23-19-14-20(24(30(23)26)13-18-7-2-1-3-8-18)17-29(16-19)25-15-27-21-9-4-5-10-22(21)28-25/h1-5,7-10,15,19-20,23-24H,6,11-14,16-17H2/t19-,20+,23+,24+/m1/s1
InChIKeyQKEMJZWOQVILQZ-SHBJFUFKSA-N
MW412.54 g/mol
LogP4.08
Rot. Bonds3

About (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164693519) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164693519
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4cnc5ccccc5n4)C3)[C@H](Cc3ccccc3)N12
InChIInChI=1S/C26H28N4O/c31-26-12-6-11-23-19-14-20(24(30(23)26)13-18-7-2-1-3-8-18)17-29(16-19)25-15-27-21-9-4-5-10-22(21)28-25/h1-5,7-10,15,19-20,23-24H,6,11-14,16-17H2/t19-,20+,23+,24+/m1/s1
InChIKeyQKEMJZWOQVILQZ-SHBJFUFKSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-8-benzyl-11-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688905
(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163306670
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693243
(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689883
(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317014
(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693308
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,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687996
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164693519) is (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4cnc5ccccc5n4)C3)[C@H](Cc3ccccc3)N12.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is QKEMJZWOQVILQZ-SHBJFUFKSA-N. The full InChI is InChI=1S/C26H28N4O/c31-26-12-6-11-23-19-14-20(24(30(23)26)13-18-7-2-1-3-8-18)17-29(16-19)25-15-27-21-9-4-5-10-22(21)28-25/h1-5,7-10,15,19-20,23-24H,6,11-14,16-17H2/t19-,20+,23+,24+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 412.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164693519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).