tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate

C28H38N6O4 — CID 58204849

IUPACtert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
SMILESCOCc1nc(-c2cn3c(n2)-c2ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C28H38N6O4/c1-18(2)34-26(30-24(31-34)17-36-6)22-16-33-13-14-37-23-15-20(7-8-21(23)25(33)29-22)19-9-11-32(12-10-19)27(35)38-28(3,4)5/h7-8,15-16,18-19H,9-14,17H2,1-6H3
InChIKeyMMLVZEKYMCMDBP-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 58204849) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
PubChem CID58204849
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Nametert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
SMILESCOCc1nc(-c2cn3c(n2)-c2ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C28H38N6O4/c1-18(2)34-26(30-24(31-34)17-36-6)22-16-33-13-14-37-23-15-20(7-8-21(23)25(33)29-22)19-9-11-32(12-10-19)27(35)38-28(3,4)5/h7-8,15-16,18-19H,9-14,17H2,1-6H3
InChIKeyMMLVZEKYMCMDBP-UHFFFAOYSA-N
XLogP5.04
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
CID 131729896
[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174791917
tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate
CID 58204086
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]acetate
CID 58204699
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
methyl 2-cyclopropyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]acetate
CID 58204945
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidine-1-carboxylate
CID 168797719
ethyl 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]triazol-2-yl]propanoate
CID 89460721
tert-butyl 4-[2-(2,4-dimethylpentan-3-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 165372589
1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
CID 58204935
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
1-[9-methoxy-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]ethanamine
CID 77476053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate (CID 58204849) is tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate is COCc1nc(-c2cn3c(n2)-c2ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2OCC3)n(C(C)C)n1.
What is the InChIKey of tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?
The InChIKey is MMLVZEKYMCMDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-18(2)34-26(30-24(31-34)17-36-6)22-16-33-13-14-37-23-15-20(7-8-21(23)25(33)29-22)19-9-11-32(12-10-19)27(35)38-28(3,4)5/h7-8,15-16,18-19H,9-14,17H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58204849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).