3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one

C27H29BrN2O5S — CID 66834634

IUPAC3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC3CCOC34CCN(S(C)(=O)=O)CC4)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C27H29BrN2O5S/c1-26(2)20-15-17(35-22-8-13-34-27(22)9-11-30(12-10-27)36(3,32)33)5-7-18(20)24(31)23-19-6-4-16(28)14-21(19)29-25(23)26/h4-7,14-15,22,29H,8-13H2,1-3H3
InChIKeyCBIGQIWUJYQQBH-UHFFFAOYSA-N
MW573.51 g/mol
LogP4.76
Rot. Bonds3

About 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one (PubChem CID 66834634) has the molecular formula C27H29BrN2O5S and a molecular weight of 573.51 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one
PubChem CID66834634
Molecular FormulaC27H29BrN2O5S
Molecular Weight573.51 g/mol
Exact Mass572.10
IUPAC Name3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC3CCOC34CCN(S(C)(=O)=O)CC4)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C27H29BrN2O5S/c1-26(2)20-15-17(35-22-8-13-34-27(22)9-11-30(12-10-27)36(3,32)33)5-7-18(20)24(31)23-19-6-4-16(28)14-21(19)29-25(23)26/h4-7,14-15,22,29H,8-13H2,1-3H3
InChIKeyCBIGQIWUJYQQBH-UHFFFAOYSA-N
XLogP4.76
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.76
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-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one (CID 66834634) is 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OC3CCOC34CCN(S(C)(=O)=O)CC4)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is CBIGQIWUJYQQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O5S/c1-26(2)20-15-17(35-22-8-13-34-27(22)9-11-30(12-10-27)36(3,32)33)5-7-18(20)24(31)23-19-6-4-16(28)14-21(19)29-25(23)26/h4-7,14-15,22,29H,8-13H2,1-3H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 573.51 g/mol, XLogP of 4.76, 3 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-[(8-methylsulfonyl-1-oxa-8-azaspiro[4.5]decan-4-yl)oxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).