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

C29H31BrN2O4 — CID 66834178

IUPAC3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC3CCOC34CCN(C3COC3)CC4)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C29H31BrN2O4/c1-28(2)22-14-19(36-24-7-12-35-29(24)8-10-32(11-9-29)18-15-34-16-18)4-6-20(22)26(33)25-21-5-3-17(30)13-23(21)31-27(25)28/h3-6,13-14,18,24,31H,7-12,15-16H2,1-2H3
InChIKeySTZXJOJAAGFBMI-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.20
Rot. Bonds3

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

3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one (PubChem CID 66834178) has the molecular formula C29H31BrN2O4 and a molecular weight of 551.48 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-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-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one
PubChem CID66834178
Molecular FormulaC29H31BrN2O4
Molecular Weight551.48 g/mol
Exact Mass550.15
IUPAC Name3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC3CCOC34CCN(C3COC3)CC4)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C29H31BrN2O4/c1-28(2)22-14-19(36-24-7-12-35-29(24)8-10-32(11-9-29)18-15-34-16-18)4-6-20(22)26(33)25-21-5-3-17(30)13-23(21)31-27(25)28/h3-6,13-14,18,24,31H,7-12,15-16H2,1-2H3
InChIKeySTZXJOJAAGFBMI-UHFFFAOYSA-N
XLogP5.20
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-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-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one (CID 66834178) is 3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-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-(oxetan-3-yl)-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-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OC3CCOC34CCN(C3COC3)CC4)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one?
The InChIKey is STZXJOJAAGFBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O4/c1-28(2)22-14-19(36-24-7-12-35-29(24)8-10-32(11-9-29)18-15-34-16-18)4-6-20(22)26(33)25-21-5-3-17(30)13-23(21)31-27(25)28/h3-6,13-14,18,24,31H,7-12,15-16H2,1-2H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one has a molecular weight of 551.48 g/mol, XLogP of 5.20, 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-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).