14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride

C15H16Cl2N2O — CID 3071090

IUPAC14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride
SMILESCl.O=C1CCCC2NCCc3c2n1c1ccc(Cl)cc31
InChIInChI=1S/C15H15ClN2O.ClH/c16-9-4-5-13-11(8-9)10-6-7-17-12-2-1-3-14(19)18(13)15(10)12;/h4-5,8,12,17H,1-3,6-7H2;1H
InChIKeyNTBLQUFIUBFXCN-UHFFFAOYSA-N
MW311.21 g/mol
LogP3.73
Rot. Bonds

About 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride

14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride (PubChem CID 3071090) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride.

Molecular Properties

Compound Name14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride
PubChem CID3071090
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride
SMILESCl.O=C1CCCC2NCCc3c2n1c1ccc(Cl)cc31
InChIInChI=1S/C15H15ClN2O.ClH/c16-9-4-5-13-11(8-9)10-6-7-17-12-2-1-3-14(19)18(13)15(10)12;/h4-5,8,12,17H,1-3,6-7H2;1H
InChIKeyNTBLQUFIUBFXCN-UHFFFAOYSA-N
XLogP3.73
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride?
The IUPAC name of 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride (CID 3071090) is 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride.
What is the SMILES notation for 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride?
The canonical SMILES for 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride is Cl.O=C1CCCC2NCCc3c2n1c1ccc(Cl)cc31.
What is the InChIKey of 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride?
The InChIKey is NTBLQUFIUBFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O.ClH/c16-9-4-5-13-11(8-9)10-6-7-17-12-2-1-3-14(19)18(13)15(10)12;/h4-5,8,12,17H,1-3,6-7H2;1H.
What are the key properties of 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride?
14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride has a molecular weight of 311.21 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-one;hydrochloride is sourced from PubChem (CID 3071090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).