10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C17H19ClN4O — CID 70935792

IUPAC10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1c2cc(Cl)cc3ncn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H19ClN4O/c18-12-7-13-16-14(8-12)19-10-21(16)5-6-22(17(13)23)15-9-20-3-1-11(15)2-4-20/h7-8,10-11,15H,1-6,9H2/t15-/m1/s1
InChIKeyUIKSKJCFFCXCTP-OAHLLOKOSA-N
MW330.82 g/mol
LogP2.24
Rot. Bonds1

About 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 70935792) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID70935792
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1c2cc(Cl)cc3ncn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H19ClN4O/c18-12-7-13-16-14(8-12)19-10-21(16)5-6-22(17(13)23)15-9-20-3-1-11(15)2-4-20/h7-8,10-11,15H,1-6,9H2/t15-/m1/s1
InChIKeyUIKSKJCFFCXCTP-OAHLLOKOSA-N
XLogP2.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride
CID 70896236
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 66898172
6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 44539638
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride
CID 70896242
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
CID 11779116
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 70093454
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 53317927
5-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyridin-4-yl-6H-furo[2,3-c]pyrrol-4-one
CID 11688146
2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
CID 163212941
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 68902126

Frequently Asked Questions

What is the IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 70935792) is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1c2cc(Cl)cc3ncn(c23)CCN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is UIKSKJCFFCXCTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-12-7-13-16-14(8-12)19-10-21(16)5-6-22(17(13)23)15-9-20-3-1-11(15)2-4-20/h7-8,10-11,15H,1-6,9H2/t15-/m1/s1.
What are the key properties of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 330.82 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 70935792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).