4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

C26H27FN4O — CID 66834762

IUPAC4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4c(F)c(C#N)ccc4c2C3=O)CC1
InChIInChI=1S/C26H27FN4O/c1-15(2)30-9-11-31(12-10-30)17-6-8-18-20(13-17)26(3,4)25-21(24(18)32)19-7-5-16(14-28)22(27)23(19)29-25/h5-8,13,15,29H,9-12H2,1-4H3
InChIKeyJASDPQZZHYPECB-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.58
Rot. Bonds2

About 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834762) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834762
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4c(F)c(C#N)ccc4c2C3=O)CC1
InChIInChI=1S/C26H27FN4O/c1-15(2)30-9-11-31(12-10-30)17-6-8-18-20(13-17)26(3,4)25-21(24(18)32)19-7-5-16(14-28)22(27)23(19)29-25/h5-8,13,15,29H,9-12H2,1-4H3
InChIKeyJASDPQZZHYPECB-UHFFFAOYSA-N
XLogP4.58
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578542
4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 134376008
9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
CID 134375881
3-cyano-8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
CID 66834805
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
8-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834399
8-[(3R)-4-cyclobutyl-3,5-dimethylpiperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 135211326
4-(aminomethyl)-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 167193761
2,2-dimethyl-5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaene-13-carbonitrile
CID 141467821
3-amino-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 70196121
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile
CID 66835106
6,6-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834245

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (CID 66834762) is 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is CC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4c(F)c(C#N)ccc4c2C3=O)CC1.
What is the InChIKey of 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is JASDPQZZHYPECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-15(2)30-9-11-31(12-10-30)17-6-8-18-20(13-17)26(3,4)25-21(24(18)32)19-7-5-16(14-28)22(27)23(19)29-25/h5-8,13,15,29H,9-12H2,1-4H3.
What are the key properties of 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?
4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 430.53 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).