3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one

C27H28BrN3O4 — CID 66834346

IUPAC3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OCC(=O)N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C27H28BrN3O4/c1-27(2)21-12-18(35-15-23(32)31-9-7-30(8-10-31)17-13-34-14-17)4-6-19(21)25(33)24-20-5-3-16(28)11-22(20)29-26(24)27/h3-6,11-12,17,29H,7-10,13-15H2,1-2H3
InChIKeyFFPOMVGAJARHBH-UHFFFAOYSA-N
MW538.44 g/mol
LogP3.72
Rot. Bonds4

About 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one (PubChem CID 66834346) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one
PubChem CID66834346
Molecular FormulaC27H28BrN3O4
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC Name3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OCC(=O)N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C27H28BrN3O4/c1-27(2)21-12-18(35-15-23(32)31-9-7-30(8-10-31)17-13-34-14-17)4-6-19(21)25(33)24-20-5-3-16(28)11-22(20)29-26(24)27/h3-6,11-12,17,29H,7-10,13-15H2,1-2H3
InChIKeyFFPOMVGAJARHBH-UHFFFAOYSA-N
XLogP3.72
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one (CID 66834346) is 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OCC(=O)N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is FFPOMVGAJARHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-27(2)21-12-18(35-15-23(32)31-9-7-30(8-10-31)17-13-34-14-17)4-6-19(21)25(33)24-20-5-3-16(28)11-22(20)29-26(24)27/h3-6,11-12,17,29H,7-10,13-15H2,1-2H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 538.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-8-[2-[4-(oxetan-3-yl)piperazin-1-yl]-2-oxoethoxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).