7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile

C28H29FN4O3 — CID 118342535

IUPAC7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile
SMILESCOc1cc2c3c(=O)c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1C1CCN(C2COC2)CC1
InChIInChI=1S/C28H29FN4O3/c1-15(2)33-26-20(24-27(34)19-5-4-16(12-30)10-21(19)31-28(24)33)11-22(35-3)23(25(26)29)17-6-8-32(9-7-17)18-13-36-14-18/h4-5,10-11,15,17-18H,6-9,13-14H2,1-3H3,(H,31,34)
InChIKeyXKVSJESDSBTKMW-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.81
Rot. Bonds4

About 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile

7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile (PubChem CID 118342535) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile
PubChem CID118342535
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile
SMILESCOc1cc2c3c(=O)c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1C1CCN(C2COC2)CC1
InChIInChI=1S/C28H29FN4O3/c1-15(2)33-26-20(24-27(34)19-5-4-16(12-30)10-21(19)31-28(24)33)11-22(35-3)23(25(26)29)17-6-8-32(9-7-17)18-13-36-14-18/h4-5,10-11,15,17-18H,6-9,13-14H2,1-3H3,(H,31,34)
InChIKeyXKVSJESDSBTKMW-UHFFFAOYSA-N
XLogP4.81
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile?
The IUPAC name of 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile (CID 118342535) is 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile.
What is the SMILES notation for 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile?
The canonical SMILES for 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile is COc1cc2c3c(=O)c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1C1CCN(C2COC2)CC1.
What is the InChIKey of 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile?
The InChIKey is XKVSJESDSBTKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-15(2)33-26-20(24-27(34)19-5-4-16(12-30)10-21(19)31-28(24)33)11-22(35-3)23(25(26)29)17-6-8-32(9-7-17)18-13-36-14-18/h4-5,10-11,15,17-18H,6-9,13-14H2,1-3H3,(H,31,34).
What are the key properties of 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile?
7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile has a molecular weight of 488.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-9-methoxy-8-[1-(oxetan-3-yl)piperidin-4-yl]-11-oxo-6-propan-2-yl-5H-indolo[2,3-b]quinoline-3-carbonitrile is sourced from PubChem (CID 118342535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).