[4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone

C16H25N3O — CID 123608694

IUPAC[4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(C2=CC=CCNC2)CC1
InChIInChI=1S/C16H25N3O/c20-16(18-9-3-4-10-18)19-11-6-14(7-12-19)15-5-1-2-8-17-13-15/h1-2,5,14,17H,3-4,6-13H2
InChIKeyIFAUSJSOZZWJPL-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.00
Rot. Bonds1

About [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone

[4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 123608694) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID123608694
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name[4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(C2=CC=CCNC2)CC1
InChIInChI=1S/C16H25N3O/c20-16(18-9-3-4-10-18)19-11-6-14(7-12-19)15-5-1-2-8-17-13-15/h1-2,5,14,17H,3-4,6-13H2
InChIKeyIFAUSJSOZZWJPL-UHFFFAOYSA-N
XLogP2.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 123608694) is [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCC(C2=CC=CCNC2)CC1.
What is the InChIKey of [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IFAUSJSOZZWJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c20-16(18-9-3-4-10-18)19-11-6-14(7-12-19)15-5-1-2-8-17-13-15/h1-2,5,14,17H,3-4,6-13H2.
What are the key properties of [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
[4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 275.40 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,7-dihydro-1H-azepin-3-yl)piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123608694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).