12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine

C20H14N3O- — CID 163958266

IUPAC12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine
SMILESNc1ccc2ccc3c4ccc5ccc(N)cc5c4n([O-])c3c2c1
InChIInChI=1S/C20H14N3O/c21-13-5-1-11-3-7-15-16-8-4-12-2-6-14(22)10-18(12)20(16)23(24)19(15)17(11)9-13/h1-10H,21-22H2/q-1
InChIKeyQTJWAXXBJPMZTG-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.61
Rot. Bonds

About 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine

12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine (PubChem CID 163958266) has the molecular formula C20H14N3O- and a molecular weight of 312.35 g/mol. Its IUPAC name is 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine.

Molecular Properties

Compound Name12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine
PubChem CID163958266
Molecular FormulaC20H14N3O-
Molecular Weight312.35 g/mol
Exact Mass312.11
IUPAC Name12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine
SMILESNc1ccc2ccc3c4ccc5ccc(N)cc5c4n([O-])c3c2c1
InChIInChI=1S/C20H14N3O/c21-13-5-1-11-3-7-15-16-8-4-12-2-6-14(22)10-18(12)20(16)23(24)19(15)17(11)9-13/h1-10H,21-22H2/q-1
InChIKeyQTJWAXXBJPMZTG-UHFFFAOYSA-N
XLogP4.61
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine with MolForge

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Related Compounds

12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine
CID 176729850
naphthalene-1,2,7-triamine
CID 19078044
7-aminonaphthalene-1-thiol
CID 4713131
6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol
CID 67419716
6-bromophenanthren-3-amine
CID 163359562
ethane;6-methylphenanthren-3-amine
CID 144939359
hexahelicene-3,14-diamine
CID 102491196
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
CID 176729847
benzo[f]isoquinolin-8-amine
CID 101109295
1-(trifluoromethyl)isoquinolin-7-amine
CID 170012562
6-aminophenanthrene-1-carbaldehyde
CID 140767754
6-aminonaphthalene-2-thiol
CID 4713137

Frequently Asked Questions

What is the IUPAC name of 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine?
The IUPAC name of 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine (CID 163958266) is 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine.
What is the SMILES notation for 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine?
The canonical SMILES for 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine is Nc1ccc2ccc3c4ccc5ccc(N)cc5c4n([O-])c3c2c1.
What is the InChIKey of 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine?
The InChIKey is QTJWAXXBJPMZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N3O/c21-13-5-1-11-3-7-15-16-8-4-12-2-6-14(22)10-18(12)20(16)23(24)19(15)17(11)9-13/h1-10H,21-22H2/q-1.
What are the key properties of 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine?
12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine has a molecular weight of 312.35 g/mol, XLogP of 4.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxido-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-8,16-diamine is sourced from PubChem (CID 163958266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).