(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione

C17H21N5O2 — CID 131902764

IUPAC(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
SMILESO=C1CCc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C17H21N5O2/c23-16-8-7-14-12-22(21-20-14)10-4-9-18-17(24)15(19-16)11-13-5-2-1-3-6-13/h1-3,5-6,12,15H,4,7-11H2,(H,18,24)(H,19,23)/t15-/m0/s1
InChIKeyCEFHMFLNDSMWFV-HNNXBMFYSA-N
MW327.39 g/mol
LogP0.46
Rot. Bonds2

About (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione

(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione (PubChem CID 131902764) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione.

Molecular Properties

Compound Name(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
PubChem CID131902764
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
SMILESO=C1CCc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C17H21N5O2/c23-16-8-7-14-12-22(21-20-14)10-4-9-18-17(24)15(19-16)11-13-5-2-1-3-6-13/h1-3,5-6,12,15H,4,7-11H2,(H,18,24)(H,19,23)/t15-/m0/s1
InChIKeyCEFHMFLNDSMWFV-HNNXBMFYSA-N
XLogP0.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione with MolForge

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Related Compounds

(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone
CID 131950324
(7S)-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
CID 171149432
(5R,12S)-12-benzyl-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131918187
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
(7S)-7-benzyl-1'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942428
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(7R,10S,13S,16S)-16-benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-7-(2-methylpropyl)-1,6,9,12,15,18,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-5,8,11,14,17-pentone
CID 131937677
(7S)-7-benzyl-1'-[(2-chlorophenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131907994
(7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131917838
(7S)-7-benzyl-1'-[2-(4-methylphenyl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942293
(7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131924221
(7S)-1'-[(2S)-2-amino-2-cyclohexylacetyl]-7-benzylspiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione;hydrochloride
CID 171149423

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione?
The IUPAC name of (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione (CID 131902764) is (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione.
What is the SMILES notation for (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione?
The canonical SMILES for (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione is O=C1CCc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione?
The InChIKey is CEFHMFLNDSMWFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-16-8-7-14-12-22(21-20-14)10-4-9-18-17(24)15(19-16)11-13-5-2-1-3-6-13/h1-3,5-6,12,15H,4,7-11H2,(H,18,24)(H,19,23)/t15-/m0/s1.
What are the key properties of (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione?
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione has a molecular weight of 327.39 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione is sourced from PubChem (CID 131902764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).