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

C21H29F2N3O2 — CID 59025462

IUPACtert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate
SMILESCCC1CN=C2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](c3cccc(F)c3F)CN21
InChIInChI=1S/C21H29F2N3O2/c1-5-14-11-24-19-17(25-20(27)28-21(2,3)4)10-9-13(12-26(14)19)15-7-6-8-16(22)18(15)23/h6-8,13-14,17H,5,9-12H2,1-4H3,(H,25,27)/t13-,14?,17-/m1/s1
InChIKeyFFVVMCXLHQBYSF-SNVMCYLTSA-N
MW393.48 g/mol
LogP4.23
Rot. Bonds3

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

tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate (PubChem CID 59025462) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate
PubChem CID59025462
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate
SMILESCCC1CN=C2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](c3cccc(F)c3F)CN21
InChIInChI=1S/C21H29F2N3O2/c1-5-14-11-24-19-17(25-20(27)28-21(2,3)4)10-9-13(12-26(14)19)15-7-6-8-16(22)18(15)23/h6-8,13-14,17H,5,9-12H2,1-4H3,(H,25,27)/t13-,14?,17-/m1/s1
InChIKeyFFVVMCXLHQBYSF-SNVMCYLTSA-N
XLogP4.23
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate (CID 59025462) is tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate is CCC1CN=C2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](c3cccc(F)c3F)CN21.
What is the InChIKey of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate?
The InChIKey is FFVVMCXLHQBYSF-SNVMCYLTSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-5-14-11-24-19-17(25-20(27)28-21(2,3)4)10-9-13(12-26(14)19)15-7-6-8-16(22)18(15)23/h6-8,13-14,17H,5,9-12H2,1-4H3,(H,25,27)/t13-,14?,17-/m1/s1.
What are the key properties of tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate?
tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 4.23, 3 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-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]carbamate is sourced from PubChem (CID 59025462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).