(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone

C22H29N3O2 — CID 55976858

IUPAC(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
SMILESCCOC1CCN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)CC1
InChIInChI=1S/C22H29N3O2/c1-2-27-18-12-15-24(16-13-18)22(26)20-19-11-7-4-8-14-25(19)21(23-20)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3
InChIKeyAGNQBKVBNMVRHJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.92
Rot. Bonds4

About (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone

(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone (PubChem CID 55976858) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone.

Molecular Properties

Compound Name(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
PubChem CID55976858
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
SMILESCCOC1CCN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)CC1
InChIInChI=1S/C22H29N3O2/c1-2-27-18-12-15-24(16-13-18)22(26)20-19-11-7-4-8-14-25(19)21(23-20)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3
InChIKeyAGNQBKVBNMVRHJ-UHFFFAOYSA-N
XLogP3.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The IUPAC name of (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone (CID 55976858) is (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone.
What is the SMILES notation for (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The canonical SMILES for (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone is CCOC1CCN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)CC1.
What is the InChIKey of (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The InChIKey is AGNQBKVBNMVRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-27-18-12-15-24(16-13-18)22(26)20-19-11-7-4-8-14-25(19)21(23-20)17-9-5-3-6-10-17/h3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3.
What are the key properties of (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone has a molecular weight of 367.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone is sourced from PubChem (CID 55976858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).