5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one

C25H20ClNO — CID 146639255

IUPAC5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one
SMILESCC1=C2C(=O)N(c3ccccc3)c3ccccc3C2CCc2ccc(Cl)cc21
InChIInChI=1S/C25H20ClNO/c1-16-22-15-18(26)13-11-17(22)12-14-21-20-9-5-6-10-23(20)27(25(28)24(16)21)19-7-3-2-4-8-19/h2-11,13,15,21H,12,14H2,1H3
InChIKeyVFAHUDAYHZHXDI-UHFFFAOYSA-N
MW385.89 g/mol
LogP6.52
Rot. Bonds1

About 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one

5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one (PubChem CID 146639255) has the molecular formula C25H20ClNO and a molecular weight of 385.89 g/mol. Its IUPAC name is 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one.

Molecular Properties

Compound Name5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one
PubChem CID146639255
Molecular FormulaC25H20ClNO
Molecular Weight385.89 g/mol
Exact Mass385.12
IUPAC Name5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one
SMILESCC1=C2C(=O)N(c3ccccc3)c3ccccc3C2CCc2ccc(Cl)cc21
InChIInChI=1S/C25H20ClNO/c1-16-22-15-18(26)13-11-17(22)12-14-21-20-9-5-6-10-23(20)27(25(28)24(16)21)19-7-3-2-4-8-19/h2-11,13,15,21H,12,14H2,1H3
InChIKeyVFAHUDAYHZHXDI-UHFFFAOYSA-N
XLogP6.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one?
The IUPAC name of 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one (CID 146639255) is 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one.
What is the SMILES notation for 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one?
The canonical SMILES for 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one is CC1=C2C(=O)N(c3ccccc3)c3ccccc3C2CCc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one?
The InChIKey is VFAHUDAYHZHXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO/c1-16-22-15-18(26)13-11-17(22)12-14-21-20-9-5-6-10-23(20)27(25(28)24(16)21)19-7-3-2-4-8-19/h2-11,13,15,21H,12,14H2,1H3.
What are the key properties of 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one?
5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one has a molecular weight of 385.89 g/mol, XLogP of 6.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-18-phenyl-18-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1,3(8),4,6,12,14,16-heptaen-19-one is sourced from PubChem (CID 146639255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).