(2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene

C18H13N — CID 10490435

IUPAC(2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
SMILESc1ccc2c(c1)-c1ccc3ccccc3c1[C@@H]1N[C@H]21
InChIInChI=1S/C18H13N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-18(19-17)16(12)14/h1-10,17-19H/t17-,18+/m1/s1
InChIKeyZRCKOBPZOSBFAT-MSOLQXFVSA-N
MW243.31 g/mol
LogP4.21
Rot. Bonds

About (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene

(2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene (PubChem CID 10490435) has the molecular formula C18H13N and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene.

Molecular Properties

Compound Name(2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
PubChem CID10490435
Molecular FormulaC18H13N
Molecular Weight243.31 g/mol
Exact Mass243.10
IUPAC Name(2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
SMILESc1ccc2c(c1)-c1ccc3ccccc3c1[C@@H]1N[C@H]21
InChIInChI=1S/C18H13N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-18(19-17)16(12)14/h1-10,17-19H/t17-,18+/m1/s1
InChIKeyZRCKOBPZOSBFAT-MSOLQXFVSA-N
XLogP4.21
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-naphthalen-1-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 633780
9-[2-[2-[1-(9H-fluoren-9-yl)naphthalen-2-yl]ethyl]naphthalen-1-yl]-9H-fluorene
CID 15419156
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251
(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 11303938
(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 24766854
1-chloro-1H-cyclopropa[a]naphthalene
CID 67741182
tricyclo[9.4.0.02,4]pentadeca-1(15),2(4),5,7,9,11,13-heptaen-3-amine
CID 22665415
9-[(9R)-2-fluoro-9H-fluoren-9-yl]anthracene
CID 86337156
1-(3-hydroxypropyl)-1H-cyclobuta[a]naphthalen-2-one
CID 10704431
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
15-chlorohexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaene
CID 167008801
9-methoxy-11-phenyl-11H-benzo[a]fluorene
CID 121348426

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The IUPAC name of (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene (CID 10490435) is (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene.
What is the SMILES notation for (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The canonical SMILES for (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene is c1ccc2c(c1)-c1ccc3ccccc3c1[C@@H]1N[C@H]21.
What is the InChIKey of (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The InChIKey is ZRCKOBPZOSBFAT-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H13N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-18(19-17)16(12)14/h1-10,17-19H/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
(2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene has a molecular weight of 243.31 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene is sourced from PubChem (CID 10490435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).