2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C17H18N4O — CID 155540787

IUPAC2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESN#Cc1c(N)c(C(=O)Nc2ccccc2)n2c1CCCCC2
InChIInChI=1S/C17H18N4O/c18-11-13-14-9-5-2-6-10-21(14)16(15(13)19)17(22)20-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10,19H2,(H,20,22)
InChIKeyOQZGUPFYDCZXMB-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.92
Rot. Bonds2

About 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 155540787) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID155540787
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESN#Cc1c(N)c(C(=O)Nc2ccccc2)n2c1CCCCC2
InChIInChI=1S/C17H18N4O/c18-11-13-14-9-5-2-6-10-21(14)16(15(13)19)17(22)20-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10,19H2,(H,20,22)
InChIKeyOQZGUPFYDCZXMB-UHFFFAOYSA-N
XLogP2.92
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 155540787) is 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is N#Cc1c(N)c(C(=O)Nc2ccccc2)n2c1CCCCC2.
What is the InChIKey of 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is OQZGUPFYDCZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c18-11-13-14-9-5-2-6-10-21(14)16(15(13)19)17(22)20-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10,19H2,(H,20,22).
What are the key properties of 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 155540787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).