benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate

C28H27F3N8O4 — CID 58204696

IUPACbenzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate
SMILESNC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1c1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C28H27F3N8O4/c29-28(30,31)16-39-26(33-17-34-39)21-13-36-10-11-42-23-12-19(6-7-20(23)25(36)35-21)38-9-8-37(14-22(38)24(32)40)27(41)43-15-18-4-2-1-3-5-18/h1-7,12-13,17,22H,8-11,14-16H2,(H2,32,40)/t22-/m0/s1
InChIKeyDHCDNLVHOJBCTG-QFIPXVFZSA-N
MW596.57 g/mol
LogP3.08
Rot. Bonds6

About benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate

benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate (PubChem CID 58204696) has the molecular formula C28H27F3N8O4 and a molecular weight of 596.57 g/mol. Its IUPAC name is benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate
PubChem CID58204696
Molecular FormulaC28H27F3N8O4
Molecular Weight596.57 g/mol
Exact Mass596.21
IUPAC Namebenzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate
SMILESNC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1c1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2
InChIInChI=1S/C28H27F3N8O4/c29-28(30,31)16-39-26(33-17-34-39)21-13-36-10-11-42-23-12-19(6-7-20(23)25(36)35-21)38-9-8-37(14-22(38)24(32)40)27(41)43-15-18-4-2-1-3-5-18/h1-7,12-13,17,22H,8-11,14-16H2,(H2,32,40)/t22-/m0/s1
InChIKeyDHCDNLVHOJBCTG-QFIPXVFZSA-N
XLogP3.08
TPSA133.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
CID 123549672
benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
CID 71242629
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
CID 67050633
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 133397603
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
CID 70922411
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate
CID 86670418

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate (CID 58204696) is benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate is NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1c1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2.
What is the InChIKey of benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate?
The InChIKey is DHCDNLVHOJBCTG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27F3N8O4/c29-28(30,31)16-39-26(33-17-34-39)21-13-36-10-11-42-23-12-19(6-7-20(23)25(36)35-21)38-9-8-37(14-22(38)24(32)40)27(41)43-15-18-4-2-1-3-5-18/h1-7,12-13,17,22H,8-11,14-16H2,(H2,32,40)/t22-/m0/s1.
What are the key properties of benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate?
benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate has a molecular weight of 596.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58204696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).