(1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one

C20H20N4O — CID 89128932

IUPAC(1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@]45CNC(=O)N4[C@]25C3)cc1
InChIInChI=1S/C20H20N4O/c1-13-4-6-16(7-5-13)23-17-9-15-3-2-8-19-12-21-18(25)24(19)20(15,19)10-14(17)11-22-23/h4-7,9,11H,2-3,8,10,12H2,1H3,(H,21,25)/t19-,20-,24?/m1/s1
InChIKeyUNUIIQHCDVBBNR-GNPFLCDCSA-N
MW332.41 g/mol
LogP2.82
Rot. Bonds1

About (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one

(1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one (PubChem CID 89128932) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one.

Molecular Properties

Compound Name(1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one
PubChem CID89128932
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one
SMILESCc1ccc(-n2ncc3c2C=C2CCC[C@]45CNC(=O)N4[C@]25C3)cc1
InChIInChI=1S/C20H20N4O/c1-13-4-6-16(7-5-13)23-17-9-15-3-2-8-19-12-21-18(25)24(19)20(15,19)10-14(17)11-22-23/h4-7,9,11H,2-3,8,10,12H2,1H3,(H,21,25)/t19-,20-,24?/m1/s1
InChIKeyUNUIIQHCDVBBNR-GNPFLCDCSA-N
XLogP2.82
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958540
(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
CID 11199917
[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane
CID 142937758
(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole
CID 142958460
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline
CID 143108757
(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11233850
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713719
(3aR,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160972508
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one?
The IUPAC name of (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one (CID 89128932) is (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one.
What is the SMILES notation for (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one?
The canonical SMILES for (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one is Cc1ccc(-n2ncc3c2C=C2CCC[C@]45CNC(=O)N4[C@]25C3)cc1.
What is the InChIKey of (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one?
The InChIKey is UNUIIQHCDVBBNR-GNPFLCDCSA-N. The full InChI is InChI=1S/C20H20N4O/c1-13-4-6-16(7-5-13)23-17-9-15-3-2-8-19-12-21-18(25)24(19)20(15,19)10-14(17)11-22-23/h4-7,9,11H,2-3,8,10,12H2,1H3,(H,21,25)/t19-,20-,24?/m1/s1.
What are the key properties of (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one?
(1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one has a molecular weight of 332.41 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one is sourced from PubChem (CID 89128932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).