(7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one

C27H26Cl2F3N7O3 — CID 148810317

IUPAC(7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one
SMILESC[C@@]1(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)Cc2cc(Cl)c3n[nH]c(Cl)c3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C27H26Cl2F3N7O3/c1-26(11-19(40)37-7-4-15(5-8-37)39-18-3-2-6-33-23(18)34-25(39)42)10-14-9-17(28)21-20(22(29)36-35-21)16(14)12-38(24(26)41)13-27(30,31)32/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,35,36)(H,33,34,42)/t26-/m0/s1
InChIKeyOPUBDSLBRYNCSG-SANMLTNESA-N
MW624.45 g/mol
LogP4.61
Rot. Bonds4

About (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one

(7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 148810317) has the molecular formula C27H26Cl2F3N7O3 and a molecular weight of 624.45 g/mol. Its IUPAC name is (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one.

Molecular Properties

Compound Name(7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID148810317
Molecular FormulaC27H26Cl2F3N7O3
Molecular Weight624.45 g/mol
Exact Mass623.14
IUPAC Name(7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one
SMILESC[C@@]1(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)Cc2cc(Cl)c3n[nH]c(Cl)c3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C27H26Cl2F3N7O3/c1-26(11-19(40)37-7-4-15(5-8-37)39-18-3-2-6-33-23(18)34-25(39)42)10-14-9-17(28)21-20(22(29)36-35-21)16(14)12-38(24(26)41)13-27(30,31)32/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,35,36)(H,33,34,42)/t26-/m0/s1
InChIKeyOPUBDSLBRYNCSG-SANMLTNESA-N
XLogP4.61
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one?
The IUPAC name of (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one (CID 148810317) is (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one.
What is the SMILES notation for (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one?
The canonical SMILES for (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one is C[C@@]1(CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)Cc2cc(Cl)c3n[nH]c(Cl)c3c2CN(CC(F)(F)F)C1=O.
What is the InChIKey of (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is OPUBDSLBRYNCSG-SANMLTNESA-N. The full InChI is InChI=1S/C27H26Cl2F3N7O3/c1-26(11-19(40)37-7-4-15(5-8-37)39-18-3-2-6-33-23(18)34-25(39)42)10-14-9-17(28)21-20(22(29)36-35-21)16(14)12-38(24(26)41)13-27(30,31)32/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,35,36)(H,33,34,42)/t26-/m0/s1.
What are the key properties of (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one?
(7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 624.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1,4-dichloro-7-methyl-7-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-9-(2,2,2-trifluoroethyl)-6,10-dihydro-2H-pyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 148810317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).