phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate

C22H22F2N4O2 — CID 142952696

IUPACphenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate
SMILES[H]/N=C(\Oc1ccccc1)N(C#N)[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC)C1=O
InChIInChI=1S/C22H22F2N4O2/c1-2-27-13-15(17-9-6-10-18(23)20(17)24)11-12-19(21(27)29)28(14-25)22(26)30-16-7-4-3-5-8-16/h3-10,15,19,26H,2,11-13H2,1H3/b26-22-/t15-,19-/m1/s1
InChIKeyXRWCQDDYWLDBBD-VUMIZEOLSA-N
MW412.44 g/mol
LogP3.86
Rot. Bonds4

About phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate

phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate (PubChem CID 142952696) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate
PubChem CID142952696
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Namephenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate
SMILES[H]/N=C(\Oc1ccccc1)N(C#N)[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC)C1=O
InChIInChI=1S/C22H22F2N4O2/c1-2-27-13-15(17-9-6-10-18(23)20(17)24)11-12-19(21(27)29)28(14-25)22(26)30-16-7-4-3-5-8-16/h3-10,15,19,26H,2,11-13H2,1H3/b26-22-/t15-,19-/m1/s1
InChIKeyXRWCQDDYWLDBBD-VUMIZEOLSA-N
XLogP3.86
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate?
The IUPAC name of phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate (CID 142952696) is phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate.
What is the SMILES notation for phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate?
The canonical SMILES for phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate is [H]/N=C(\Oc1ccccc1)N(C#N)[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC)C1=O.
What is the InChIKey of phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate?
The InChIKey is XRWCQDDYWLDBBD-VUMIZEOLSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-2-27-13-15(17-9-6-10-18(23)20(17)24)11-12-19(21(27)29)28(14-25)22(26)30-16-7-4-3-5-8-16/h3-10,15,19,26H,2,11-13H2,1H3/b26-22-/t15-,19-/m1/s1.
What are the key properties of phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate?
phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate has a molecular weight of 412.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]carbamimidate is sourced from PubChem (CID 142952696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).