6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C27H30F4N6O2 — CID 86767250

IUPAC6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O
InChIInChI=1S/C27H30F4N6O2/c1-13(8-16-23(30)17(28)11-18(29)24(16)31)33-19-4-5-32-26(38)22(19)25-34-20-9-14-12-37(7-6-36(2)3)27(39)15(14)10-21(20)35-25/h9-11,13,19,22,33H,4-8,12H2,1-3H3,(H,32,38)(H,34,35)/t13-,19?,22?/m0/s1
InChIKeyKWXQBKBVCOOAIZ-XIYYGQRVSA-N
MW546.57 g/mol
LogP2.83
Rot. Bonds8

About 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 86767250) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID86767250
Molecular FormulaC27H30F4N6O2
Molecular Weight546.57 g/mol
Exact Mass546.24
IUPAC Name6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O
InChIInChI=1S/C27H30F4N6O2/c1-13(8-16-23(30)17(28)11-18(29)24(16)31)33-19-4-5-32-26(38)22(19)25-34-20-9-14-12-37(7-6-36(2)3)27(39)15(14)10-21(20)35-25/h9-11,13,19,22,33H,4-8,12H2,1-3H3,(H,32,38)(H,34,35)/t13-,19?,22?/m0/s1
InChIKeyKWXQBKBVCOOAIZ-XIYYGQRVSA-N
XLogP2.83
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 86767250) is 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is C[C@@H](Cc1c(F)c(F)cc(F)c1F)NC1CCNC(=O)C1c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is KWXQBKBVCOOAIZ-XIYYGQRVSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-13(8-16-23(30)17(28)11-18(29)24(16)31)33-19-4-5-32-26(38)22(19)25-34-20-9-14-12-37(7-6-36(2)3)27(39)15(14)10-21(20)35-25/h9-11,13,19,22,33H,4-8,12H2,1-3H3,(H,32,38)(H,34,35)/t13-,19?,22?/m0/s1.
What are the key properties of 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 546.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 86767250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).