4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine

C19H17ClN6O — CID 118736440

IUPAC4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine
SMILESCc1nc2ccncc2n2c(-c3cc(N4CCOCC4)ccc3Cl)nnc12
InChIInChI=1S/C19H17ClN6O/c1-12-18-23-24-19(26(18)17-11-21-5-4-16(17)22-12)14-10-13(2-3-15(14)20)25-6-8-27-9-7-25/h2-5,10-11H,6-9H2,1H3
InChIKeyMYUCBLZOKIPRAT-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.14
Rot. Bonds2

About 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine

4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine (PubChem CID 118736440) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine
PubChem CID118736440
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine
SMILESCc1nc2ccncc2n2c(-c3cc(N4CCOCC4)ccc3Cl)nnc12
InChIInChI=1S/C19H17ClN6O/c1-12-18-23-24-19(26(18)17-11-21-5-4-16(17)22-12)14-10-13(2-3-15(14)20)25-6-8-27-9-7-25/h2-5,10-11H,6-9H2,1H3
InChIKeyMYUCBLZOKIPRAT-UHFFFAOYSA-N
XLogP3.14
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine?
The IUPAC name of 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine (CID 118736440) is 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine is Cc1nc2ccncc2n2c(-c3cc(N4CCOCC4)ccc3Cl)nnc12.
What is the InChIKey of 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine?
The InChIKey is MYUCBLZOKIPRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-12-18-23-24-19(26(18)17-11-21-5-4-16(17)22-12)14-10-13(2-3-15(14)20)25-6-8-27-9-7-25/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine?
4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine has a molecular weight of 380.84 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(7-methyl-2,4,5,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]morpholine is sourced from PubChem (CID 118736440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).