2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone

C17H25N3O — CID 155961845

IUPAC2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone
SMILESO=C(C1CCCc2[nH]ncc21)N1CCC2CCCC2CC1
InChIInChI=1S/C17H25N3O/c21-17(14-5-2-6-16-15(14)11-18-19-16)20-9-7-12-3-1-4-13(12)8-10-20/h11-14H,1-10H2,(H,18,19)
InChIKeyOEWVVRTUUVYBLW-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.87
Rot. Bonds1

About 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone

2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone (PubChem CID 155961845) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone.

Molecular Properties

Compound Name2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone
PubChem CID155961845
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone
SMILESO=C(C1CCCc2[nH]ncc21)N1CCC2CCCC2CC1
InChIInChI=1S/C17H25N3O/c21-17(14-5-2-6-16-15(14)11-18-19-16)20-9-7-12-3-1-4-13(12)8-10-20/h11-14H,1-10H2,(H,18,19)
InChIKeyOEWVVRTUUVYBLW-UHFFFAOYSA-N
XLogP2.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone?
The IUPAC name of 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone (CID 155961845) is 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone.
What is the SMILES notation for 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone?
The canonical SMILES for 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone is O=C(C1CCCc2[nH]ncc21)N1CCC2CCCC2CC1.
What is the InChIKey of 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone?
The InChIKey is OEWVVRTUUVYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(14-5-2-6-16-15(14)11-18-19-16)20-9-7-12-3-1-4-13(12)8-10-20/h11-14H,1-10H2,(H,18,19).
What are the key properties of 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone?
2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone has a molecular weight of 287.41 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]azepin-3-yl(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone is sourced from PubChem (CID 155961845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).