3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile

C27H30FN5O2 — CID 134524219

About 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile

3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 134524219) has the molecular formula C27H30FN5O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
• PubChem CID: 134524219
• Molecular Formula: C27H30FN5O2
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.24
• IUPAC Name: 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
• SMILES: [2H]CN1[C@H](C)CN(c2c(OC)cc3c(=O)c4c5ccc(C#N)cc5[nH]c4n(C(C)C)c3c2F)C[C@@H]1C
• InChI: InChI=1S/C27H30FN5O2/c1-14(2)33-24-19(26(34)22-18-8-7-17(11-29)9-20(18)30-27(22)33)10-21(35-6)25(23(24)28)32-12-15(3)31(5)16(4)13-32/h7-10,14-16,30H,12-13H2,1-6H3/t15-,16+/i5D
• InChIKey: LOONVQWRKJLEEG-CABQFLKDSA-N
• XLogP: 4.77
• TPSA: 77.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

The IUPAC name of 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (CID 134524219) is 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

What is the SMILES notation for 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

The canonical SMILES for 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is [2H]CN1[C@H](C)CN(c2c(OC)cc3c(=O)c4c5ccc(C#N)cc5[nH]c4n(C(C)C)c3c2F)C[C@@H]1C.

What is the InChIKey of 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

The InChIKey is LOONVQWRKJLEEG-CABQFLKDSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-14(2)33-24-19(26(34)22-18-8-7-17(11-29)9-20(18)30-27(22)33)10-21(35-6)25(23(24)28)32-12-15(3)31(5)16(4)13-32/h7-10,14-16,30H,12-13H2,1-6H3/t15-,16+/i5D.

What are the key properties of 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile has a molecular weight of 476.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-4-(deuteriomethyl)-3,5-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is sourced from PubChem (CID 134524219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).