tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate

C20H28F3N3O2 — CID 134265682

IUPACtert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2c3nccc(CCC(F)(F)F)c3CC[C@@H]2C1
InChIInChI=1S/C20H28F3N3O2/c1-19(2,3)28-18(27)25-11-4-12-26-15(13-25)5-6-16-14(7-9-20(21,22)23)8-10-24-17(16)26/h8,10,15H,4-7,9,11-13H2,1-3H3/t15-/m1/s1
InChIKeyVUUORDUPJILJBG-OAHLLOKOSA-N
MW399.46 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate

tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate (PubChem CID 134265682) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate
PubChem CID134265682
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Nametert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2c3nccc(CCC(F)(F)F)c3CC[C@@H]2C1
InChIInChI=1S/C20H28F3N3O2/c1-19(2,3)28-18(27)25-11-4-12-26-15(13-25)5-6-16-14(7-9-20(21,22)23)8-10-24-17(16)26/h8,10,15H,4-7,9,11-13H2,1-3H3/t15-/m1/s1
InChIKeyVUUORDUPJILJBG-OAHLLOKOSA-N
XLogP4.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
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CID 118114997
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
CID 178017026
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114407
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate?
The IUPAC name of tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate (CID 134265682) is tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate.
What is the SMILES notation for tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate?
The canonical SMILES for tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate is CC(C)(C)OC(=O)N1CCCN2c3nccc(CCC(F)(F)F)c3CC[C@@H]2C1.
What is the InChIKey of tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate?
The InChIKey is VUUORDUPJILJBG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-19(2,3)28-18(27)25-11-4-12-26-15(13-25)5-6-16-14(7-9-20(21,22)23)8-10-24-17(16)26/h8,10,15H,4-7,9,11-13H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate?
tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate is sourced from PubChem (CID 134265682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).