(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride

C14H17ClN2O — CID 131724527

IUPAC(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride
SMILESCl.O=C1[C@@H]2CNC[C@H]2c2cccc3c2N1CCC3
InChIInChI=1S/C14H16N2O.ClH/c17-14-12-8-15-7-11(12)10-5-1-3-9-4-2-6-16(14)13(9)10;/h1,3,5,11-12,15H,2,4,6-8H2;1H/t11-,12+;/m0./s1
InChIKeyOKPRFMQKDQUFGR-ZVWHLABXSA-N
MW264.76 g/mol
LogP1.70
Rot. Bonds

About (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride

(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride (PubChem CID 131724527) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride.

Molecular Properties

Compound Name(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride
PubChem CID131724527
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride
SMILESCl.O=C1[C@@H]2CNC[C@H]2c2cccc3c2N1CCC3
InChIInChI=1S/C14H16N2O.ClH/c17-14-12-8-15-7-11(12)10-5-1-3-9-4-2-6-16(14)13(9)10;/h1,3,5,11-12,15H,2,4,6-8H2;1H/t11-,12+;/m0./s1
InChIKeyOKPRFMQKDQUFGR-ZVWHLABXSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(10S,14S)-12-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 68523887
(10S,14R)-12-benzyl-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 68525379
10,14-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-triene
CID 162018965
(2R,8S)-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene
CID 86593178
6-hydroxy-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),5,13(17),14-tetraene-4,8-dione
CID 54677694
tert-butyl (2R,7S)-8-oxo-4,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene-4-carboxylate
CID 131737695
5,6-dimethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 68975938
ethane;methane;8-methyl-10-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2,4,6,14(18),15-hexaen-9-one
CID 159906270
(2R,7R)-5,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene;dihydrochloride
CID 172765644
(11R,16S)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20576995
(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69055988
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 2785059

Frequently Asked Questions

What is the IUPAC name of (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride?
The IUPAC name of (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride (CID 131724527) is (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride.
What is the SMILES notation for (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride?
The canonical SMILES for (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride is Cl.O=C1[C@@H]2CNC[C@H]2c2cccc3c2N1CCC3.
What is the InChIKey of (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride?
The InChIKey is OKPRFMQKDQUFGR-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H16N2O.ClH/c17-14-12-8-15-7-11(12)10-5-1-3-9-4-2-6-16(14)13(9)10;/h1,3,5,11-12,15H,2,4,6-8H2;1H/t11-,12+;/m0./s1.
What are the key properties of (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride?
(10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride has a molecular weight of 264.76 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one;hydrochloride is sourced from PubChem (CID 131724527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).