7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one

C28H30N2O3 — CID 69082376

IUPAC7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc2c(c1)c1ccccc1n2C
InChIInChI=1S/C28H30N2O3/c1-29-22-10-5-4-9-20(22)21-17-19(15-16-23(21)29)18-30-24(11-6-7-14-27(30)31)28-25(32-2)12-8-13-26(28)33-3/h4-5,8-10,12-13,15-17,24H,6-7,11,14,18H2,1-3H3
InChIKeyZLLBNENAJHSOEX-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.99
Rot. Bonds5

About 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one

7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one (PubChem CID 69082376) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one
PubChem CID69082376
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc2c(c1)c1ccccc1n2C
InChIInChI=1S/C28H30N2O3/c1-29-22-10-5-4-9-20(22)21-17-19(15-16-23(21)29)18-30-24(11-6-7-14-27(30)31)28-25(32-2)12-8-13-26(28)33-3/h4-5,8-10,12-13,15-17,24H,6-7,11,14,18H2,1-3H3
InChIKeyZLLBNENAJHSOEX-UHFFFAOYSA-N
XLogP5.99
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one (CID 69082376) is 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc2c(c1)c1ccccc1n2C.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one?
The InChIKey is ZLLBNENAJHSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-29-22-10-5-4-9-20(22)21-17-19(15-16-23(21)29)18-30-24(11-6-7-14-27(30)31)28-25(32-2)12-8-13-26(28)33-3/h4-5,8-10,12-13,15-17,24H,6-7,11,14,18H2,1-3H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one has a molecular weight of 442.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepan-2-one is sourced from PubChem (CID 69082376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).