8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C29H30F2N4O — CID 66834208

IUPAC8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCC(N4CCC(F)(F)CC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C29H30F2N4O/c1-28(2)23-16-20(34-11-7-19(8-12-34)35-13-9-29(30,31)10-14-35)4-6-21(23)26(36)25-22-5-3-18(17-32)15-24(22)33-27(25)28/h3-6,15-16,19,33H,7-14H2,1-2H3
InChIKeyAFHMLHTVDDTUBE-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.61
Rot. Bonds2

About 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834208) has the molecular formula C29H30F2N4O and a molecular weight of 488.58 g/mol. Its IUPAC name is 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834208
Molecular FormulaC29H30F2N4O
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCC(N4CCC(F)(F)CC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C29H30F2N4O/c1-28(2)23-16-20(34-11-7-19(8-12-34)35-13-9-29(30,31)10-14-35)4-6-21(23)26(36)25-22-5-3-18(17-32)15-24(22)33-27(25)28/h3-6,15-16,19,33H,7-14H2,1-2H3
InChIKeyAFHMLHTVDDTUBE-UHFFFAOYSA-N
XLogP5.61
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834208) is 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(N3CCC(N4CCC(F)(F)CC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is AFHMLHTVDDTUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O/c1-28(2)23-16-20(34-11-7-19(8-12-34)35-13-9-29(30,31)10-14-35)4-6-21(23)26(36)25-22-5-3-18(17-32)15-24(22)33-27(25)28/h3-6,15-16,19,33H,7-14H2,1-2H3.
What are the key properties of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 488.58 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).