tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate

C18H23F2N3O2 — CID 91237628

IUPACtert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
SMILES[H]/N=C/C1=NC[C@H](c2cccc(F)c2F)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-14-8-7-11(10-22-15(14)9-21)12-5-4-6-13(19)16(12)20/h4-6,9,11,14,21H,7-8,10H2,1-3H3,(H,23,24)/b21-9+/t11-,14-/m1/s1
InChIKeyKWBVAOUAVNSRTR-ZIFZXTHCSA-N
MW351.40 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate

tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate (PubChem CID 91237628) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
PubChem CID91237628
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate
SMILES[H]/N=C/C1=NC[C@H](c2cccc(F)c2F)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-14-8-7-11(10-22-15(14)9-21)12-5-4-6-13(19)16(12)20/h4-6,9,11,14,21H,7-8,10H2,1-3H3,(H,23,24)/b21-9+/t11-,14-/m1/s1
InChIKeyKWBVAOUAVNSRTR-ZIFZXTHCSA-N
XLogP3.83
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate (CID 91237628) is tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate is [H]/N=C/C1=NC[C@H](c2cccc(F)c2F)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
The InChIKey is KWBVAOUAVNSRTR-ZIFZXTHCSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-14-8-7-11(10-22-15(14)9-21)12-5-4-6-13(19)16(12)20/h4-6,9,11,14,21H,7-8,10H2,1-3H3,(H,23,24)/b21-9+/t11-,14-/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate?
tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate has a molecular weight of 351.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6R)-3-(2,3-difluorophenyl)-7-methanimidoyl-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamate is sourced from PubChem (CID 91237628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).