3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one

C28H32BrN3O2 — CID 118670084

IUPAC3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one
SMILESCN1CC(N2CCC(COc3ccc4c(c3)C(C)(C)c3[nH]c5cc(Br)ccc5c3C4=O)CC2)C1
InChIInChI=1S/C28H32BrN3O2/c1-28(2)23-13-20(34-16-17-8-10-32(11-9-17)19-14-31(3)15-19)5-7-21(23)26(33)25-22-6-4-18(29)12-24(22)30-27(25)28/h4-7,12-13,17,19,30H,8-11,14-16H2,1-3H3
InChIKeyVDGIHDCTXJELFI-UHFFFAOYSA-N
MW522.49 g/mol
LogP5.21
Rot. Bonds4

About 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one (PubChem CID 118670084) has the molecular formula C28H32BrN3O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one
PubChem CID118670084
Molecular FormulaC28H32BrN3O2
Molecular Weight522.49 g/mol
Exact Mass521.17
IUPAC Name3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one
SMILESCN1CC(N2CCC(COc3ccc4c(c3)C(C)(C)c3[nH]c5cc(Br)ccc5c3C4=O)CC2)C1
InChIInChI=1S/C28H32BrN3O2/c1-28(2)23-13-20(34-16-17-8-10-32(11-9-17)19-14-31(3)15-19)5-7-21(23)26(33)25-22-6-4-18(29)12-24(22)30-27(25)28/h4-7,12-13,17,19,30H,8-11,14-16H2,1-3H3
InChIKeyVDGIHDCTXJELFI-UHFFFAOYSA-N
XLogP5.21
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one (CID 118670084) is 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one is CN1CC(N2CCC(COc3ccc4c(c3)C(C)(C)c3[nH]c5cc(Br)ccc5c3C4=O)CC2)C1.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is VDGIHDCTXJELFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O2/c1-28(2)23-13-20(34-16-17-8-10-32(11-9-17)19-14-31(3)15-19)5-7-21(23)26(33)25-22-6-4-18(29)12-24(22)30-27(25)28/h4-7,12-13,17,19,30H,8-11,14-16H2,1-3H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 522.49 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-8-[[1-(1-methylazetidin-3-yl)piperidin-4-yl]methoxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 118670084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).