2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one

C13H13N3O — CID 24778304

IUPAC2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3ccncc3)cc21
InChIInChI=1S/C13H13N3O/c17-13-10-8-12(9-3-6-14-7-4-9)16-11(10)2-1-5-15-13/h3-4,6-8,16H,1-2,5H2,(H,15,17)
InChIKeyHNRVTFRFDNDIEV-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.75
Rot. Bonds1

About 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one

2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 24778304) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one
PubChem CID24778304
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3ccncc3)cc21
InChIInChI=1S/C13H13N3O/c17-13-10-8-12(9-3-6-14-7-4-9)16-11(10)2-1-5-15-13/h3-4,6-8,16H,1-2,5H2,(H,15,17)
InChIKeyHNRVTFRFDNDIEV-UHFFFAOYSA-N
XLogP1.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one (CID 24778304) is 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one is O=C1NCCCc2[nH]c(-c3ccncc3)cc21.
What is the InChIKey of 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is HNRVTFRFDNDIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c17-13-10-8-12(9-3-6-14-7-4-9)16-11(10)2-1-5-15-13/h3-4,6-8,16H,1-2,5H2,(H,15,17).
What are the key properties of 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one?
2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 227.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 24778304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).