(1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene

C18H17N — CID 101242079

IUPAC(1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene
SMILESC1=CC2[C@H]3c4ccccc4[C@H]([C@@H]4CC=C[C@@H]43)N2C=C1
InChIInChI=1S/C18H17N/c1-2-7-14-12(6-1)17-13-8-5-9-15(13)18(14)19-11-4-3-10-16(17)19/h1-8,10-11,13,15-18H,9H2/t13-,15+,16?,17-,18+/m0/s1
InChIKeyVXINQKOXAYXJAR-JWNBLRDTSA-N
MW247.34 g/mol
LogP3.78
Rot. Bonds

About (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene

(1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene (PubChem CID 101242079) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene.

Molecular Properties

Compound Name(1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene
PubChem CID101242079
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name(1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene
SMILESC1=CC2[C@H]3c4ccccc4[C@H]([C@@H]4CC=C[C@@H]43)N2C=C1
InChIInChI=1S/C18H17N/c1-2-7-14-12(6-1)17-13-8-5-9-15(13)18(14)19-11-4-3-10-16(17)19/h1-8,10-11,13,15-18H,9H2/t13-,15+,16?,17-,18+/m0/s1
InChIKeyVXINQKOXAYXJAR-JWNBLRDTSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,12,14-pentaene
CID 129074523
15,15-dimethyl-15-azoniatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6,12-tetraen-8-one
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heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,11-tetraene
CID 85344604
(2R,3S,7S,13S,17S)-10-bromo-2-(2-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11875371
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CID 173347258
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CID 71745541
6,10b-dihydropyrido[1,2-b]isoindol-6-yl(phenyl)methanone
CID 135011218
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CID 11095035
(2S,6S,9R,10S,14R)-9-(4-bromophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11920233
(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide
CID 10315242

Frequently Asked Questions

What is the IUPAC name of (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene?
The IUPAC name of (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene (CID 101242079) is (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene.
What is the SMILES notation for (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene?
The canonical SMILES for (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene is C1=CC2[C@H]3c4ccccc4[C@H]([C@@H]4CC=C[C@@H]43)N2C=C1.
What is the InChIKey of (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene?
The InChIKey is VXINQKOXAYXJAR-JWNBLRDTSA-N. The full InChI is InChI=1S/C18H17N/c1-2-7-14-12(6-1)17-13-8-5-9-15(13)18(14)19-11-4-3-10-16(17)19/h1-8,10-11,13,15-18H,9H2/t13-,15+,16?,17-,18+/m0/s1.
What are the key properties of (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene?
(1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene has a molecular weight of 247.34 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene is sourced from PubChem (CID 101242079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).