12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

C18H12ClN — CID 14941480

IUPAC12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
SMILESClc1cccc2c1Nc1ccccc1-c1ccccc1-2
InChIInChI=1S/C18H12ClN/c19-16-10-5-9-15-13-7-2-1-6-12(13)14-8-3-4-11-17(14)20-18(15)16/h1-11,20H
InChIKeyFIPYMYDLDUYFAI-UHFFFAOYSA-N
MW277.75 g/mol
LogP5.73
Rot. Bonds

About 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (PubChem CID 14941480) has the molecular formula C18H12ClN and a molecular weight of 277.75 g/mol. Its IUPAC name is 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

Molecular Properties

Compound Name12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
PubChem CID14941480
Molecular FormulaC18H12ClN
Molecular Weight277.75 g/mol
Exact Mass277.07
IUPAC Name12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
SMILESClc1cccc2c1Nc1ccccc1-c1ccccc1-2
InChIInChI=1S/C18H12ClN/c19-16-10-5-9-15-13-7-2-1-6-12(13)14-8-3-4-11-17(14)20-18(15)16/h1-11,20H
InChIKeyFIPYMYDLDUYFAI-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.75
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?
The IUPAC name of 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (CID 14941480) is 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.
What is the SMILES notation for 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?
The canonical SMILES for 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is Clc1cccc2c1Nc1ccccc1-c1ccccc1-2.
What is the InChIKey of 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?
The InChIKey is FIPYMYDLDUYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN/c19-16-10-5-9-15-13-7-2-1-6-12(13)14-8-3-4-11-17(14)20-18(15)16/h1-11,20H.
What are the key properties of 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?
12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene has a molecular weight of 277.75 g/mol, XLogP of 5.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is sourced from PubChem (CID 14941480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).