14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene

C19H22ClN3O — CID 90841400

IUPAC14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
SMILESCC1CC=C(N2CCN(C)CC2)c2ncoc2-c2cc(Cl)ccc21
InChIInChI=1S/C19H22ClN3O/c1-13-3-6-17(23-9-7-22(2)8-10-23)18-19(24-12-21-18)16-11-14(20)4-5-15(13)16/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyWAUSEZSYNZRWPN-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.09
Rot. Bonds1

About 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene

14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene (PubChem CID 90841400) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene.

Molecular Properties

Compound Name14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
PubChem CID90841400
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
SMILESCC1CC=C(N2CCN(C)CC2)c2ncoc2-c2cc(Cl)ccc21
InChIInChI=1S/C19H22ClN3O/c1-13-3-6-17(23-9-7-22(2)8-10-23)18-19(24-12-21-18)16-11-14(20)4-5-15(13)16/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyWAUSEZSYNZRWPN-UHFFFAOYSA-N
XLogP4.09
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene?
The IUPAC name of 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene (CID 90841400) is 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene.
What is the SMILES notation for 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene?
The canonical SMILES for 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene is CC1CC=C(N2CCN(C)CC2)c2ncoc2-c2cc(Cl)ccc21.
What is the InChIKey of 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene?
The InChIKey is WAUSEZSYNZRWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-13-3-6-17(23-9-7-22(2)8-10-23)18-19(24-12-21-18)16-11-14(20)4-5-15(13)16/h4-6,11-13H,3,7-10H2,1-2H3.
What are the key properties of 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene?
14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene has a molecular weight of 343.86 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene is sourced from PubChem (CID 90841400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).