11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene

C25H27ClN2O — CID 145197382

IUPAC11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene
SMILESC=C(C)Cc1c(C)c2c3c(cc(C)n3C3COCC3N2C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O/c1-14(2)10-19-16(4)24-25-20(23(19)17-6-8-18(26)9-7-17)11-15(3)28(25)22-13-29-12-21(22)27(24)5/h6-9,11,21-22H,1,10,12-13H2,2-5H3
InChIKeyXBVKBYRDXHWJTJ-UHFFFAOYSA-N
MW406.96 g/mol
LogP6.09
Rot. Bonds3

About 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene

11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene (PubChem CID 145197382) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene.

Molecular Properties

Compound Name11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene
PubChem CID145197382
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene
SMILESC=C(C)Cc1c(C)c2c3c(cc(C)n3C3COCC3N2C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O/c1-14(2)10-19-16(4)24-25-20(23(19)17-6-8-18(26)9-7-17)11-15(3)28(25)22-13-29-12-21(22)27(24)5/h6-9,11,21-22H,1,10,12-13H2,2-5H3
InChIKeyXBVKBYRDXHWJTJ-UHFFFAOYSA-N
XLogP6.09
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene?
The IUPAC name of 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene (CID 145197382) is 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene.
What is the SMILES notation for 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene?
The canonical SMILES for 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene is C=C(C)Cc1c(C)c2c3c(cc(C)n3C3COCC3N2C)c1-c1ccc(Cl)cc1.
What is the InChIKey of 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene?
The InChIKey is XBVKBYRDXHWJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O/c1-14(2)10-19-16(4)24-25-20(23(19)17-6-8-18(26)9-7-17)11-15(3)28(25)22-13-29-12-21(22)27(24)5/h6-9,11,21-22H,1,10,12-13H2,2-5H3.
What are the key properties of 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene?
11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene has a molecular weight of 406.96 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-7,9,14-trimethyl-10-(2-methylprop-2-enyl)-4-oxa-1,7-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8(15),9,11,13-tetraene is sourced from PubChem (CID 145197382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).