tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate

C31H30ClF3N4O4 — CID 171725223

IUPACtert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCN(C(=O)c3ccc(NC(=O)c4ccccc4C(F)(F)F)nc3)c3ccc(Cl)cc3C21
InChIInChI=1S/C31H30ClF3N4O4/c1-30(2,3)43-29(42)39-15-13-18-12-14-38(24-10-9-20(32)16-22(24)26(18)39)28(41)19-8-11-25(36-17-19)37-27(40)21-6-4-5-7-23(21)31(33,34)35/h4-11,16-18,26H,12-15H2,1-3H3,(H,36,37,40)
InChIKeySJEZIZOEXLBQBN-UHFFFAOYSA-N
MW615.05 g/mol
LogP7.35
Rot. Bonds3

About tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate

tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate (PubChem CID 171725223) has the molecular formula C31H30ClF3N4O4 and a molecular weight of 615.05 g/mol. Its IUPAC name is tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate
PubChem CID171725223
Molecular FormulaC31H30ClF3N4O4
Molecular Weight615.05 g/mol
Exact Mass614.19
IUPAC Nametert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCN(C(=O)c3ccc(NC(=O)c4ccccc4C(F)(F)F)nc3)c3ccc(Cl)cc3C21
InChIInChI=1S/C31H30ClF3N4O4/c1-30(2,3)43-29(42)39-15-13-18-12-14-38(24-10-9-20(32)16-22(24)26(18)39)28(41)19-8-11-25(36-17-19)37-27(40)21-6-4-5-7-23(21)31(33,34)35/h4-11,16-18,26H,12-15H2,1-3H3,(H,36,37,40)
InChIKeySJEZIZOEXLBQBN-UHFFFAOYSA-N
XLogP7.35
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate?
The IUPAC name of tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate (CID 171725223) is tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC2CCN(C(=O)c3ccc(NC(=O)c4ccccc4C(F)(F)F)nc3)c3ccc(Cl)cc3C21.
What is the InChIKey of tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate?
The InChIKey is SJEZIZOEXLBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N4O4/c1-30(2,3)43-29(42)39-15-13-18-12-14-38(24-10-9-20(32)16-22(24)26(18)39)28(41)19-8-11-25(36-17-19)37-27(40)21-6-4-5-7-23(21)31(33,34)35/h4-11,16-18,26H,12-15H2,1-3H3,(H,36,37,40).
What are the key properties of tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate?
tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate has a molecular weight of 615.05 g/mol, XLogP of 7.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate is sourced from PubChem (CID 171725223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).