tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate

C20H27F2N3O2 — CID 86620145

IUPACtert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate
SMILESCC1=NCC2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](c3cccc(F)c3F)CN12
InChIInChI=1S/C20H27F2N3O2/c1-12-23-10-17-16(24-19(26)27-20(2,3)4)9-8-13(11-25(12)17)14-6-5-7-15(21)18(14)22/h5-7,13,16-17H,8-11H2,1-4H3,(H,24,26)/t13-,16-,17?/m1/s1
InChIKeyYMPUOTQWJSWKAP-ZIAVVELASA-N
MW379.45 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate

tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate (PubChem CID 86620145) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate
PubChem CID86620145
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Nametert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate
SMILESCC1=NCC2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](c3cccc(F)c3F)CN12
InChIInChI=1S/C20H27F2N3O2/c1-12-23-10-17-16(24-19(26)27-20(2,3)4)9-8-13(11-25(12)17)14-6-5-7-15(21)18(14)22/h5-7,13,16-17H,8-11H2,1-4H3,(H,24,26)/t13-,16-,17?/m1/s1
InChIKeyYMPUOTQWJSWKAP-ZIAVVELASA-N
XLogP3.84
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
CID 86595042
tert-butyl N-[(6S,9R)-3-[1-(tert-butylsulfinylamino)ethyl]-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamate
CID 86620137
[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
CID 67525733
tert-butyl N-[2-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 84811886
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21114341
tert-butyl N-[(5S,6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamate
CID 58467988
tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate
CID 139444275
tert-butyl N-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139444031
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate
CID 177161460
tert-butyl N-(7-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbamate
CID 155681321
methyl N-[5-(2,3-difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]carbamate
CID 20546630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate (CID 86620145) is tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate is CC1=NCC2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](c3cccc(F)c3F)CN12.
What is the InChIKey of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate?
The InChIKey is YMPUOTQWJSWKAP-ZIAVVELASA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-12-23-10-17-16(24-19(26)27-20(2,3)4)9-8-13(11-25(12)17)14-6-5-7-15(21)18(14)22/h5-7,13,16-17H,8-11H2,1-4H3,(H,24,26)/t13-,16-,17?/m1/s1.
What are the key properties of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate?
tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate has a molecular weight of 379.45 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate is sourced from PubChem (CID 86620145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).