(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene

C20H21N3 — CID 129386314

IUPAC(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
SMILESc1ccc(N2CCN3Cc4[nH]c5ccccc5c4C[C@H]3C2)cc1
InChIInChI=1S/C20H21N3/c1-2-6-15(7-3-1)22-10-11-23-14-20-18(12-16(23)13-22)17-8-4-5-9-19(17)21-20/h1-9,16,21H,10-14H2/t16-/m0/s1
InChIKeyBKUAQVITXKPPJO-INIZCTEOSA-N
MW303.41 g/mol
LogP3.41
Rot. Bonds1

About (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene

(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene (PubChem CID 129386314) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene.

Molecular Properties

Compound Name(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
PubChem CID129386314
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
SMILESc1ccc(N2CCN3Cc4[nH]c5ccccc5c4C[C@H]3C2)cc1
InChIInChI=1S/C20H21N3/c1-2-6-15(7-3-1)22-10-11-23-14-20-18(12-16(23)13-22)17-8-4-5-9-19(17)21-20/h1-9,16,21H,10-14H2/t16-/m0/s1
InChIKeyBKUAQVITXKPPJO-INIZCTEOSA-N
XLogP3.41
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
CID 3038961
(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057583
(8S)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 102084649
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
CID 97297670
6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 24844161
(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide
CID 14762599
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987704
N,N-dimethyl-1-phenyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)cyclohexan-1-amine
CID 10292753
(15R)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 904562
(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057588
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765

Frequently Asked Questions

What is the IUPAC name of (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?
The IUPAC name of (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene (CID 129386314) is (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene.
What is the SMILES notation for (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?
The canonical SMILES for (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene is c1ccc(N2CCN3Cc4[nH]c5ccccc5c4C[C@H]3C2)cc1.
What is the InChIKey of (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?
The InChIKey is BKUAQVITXKPPJO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3/c1-2-6-15(7-3-1)22-10-11-23-14-20-18(12-16(23)13-22)17-8-4-5-9-19(17)21-20/h1-9,16,21H,10-14H2/t16-/m0/s1.
What are the key properties of (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene?
(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene has a molecular weight of 303.41 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene is sourced from PubChem (CID 129386314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).