2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C17H28N4O2 — CID 50975059

IUPAC2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOCCCN1CCC(c2nc3c([nH]2)CC(C)(C)CNC3=O)C1
InChIInChI=1S/C17H28N4O2/c1-17(2)9-13-14(16(22)18-11-17)20-15(19-13)12-5-7-21(10-12)6-4-8-23-3/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyBWHKILHWSGDJBO-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.55
Rot. Bonds5

About 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50975059) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50975059
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOCCCN1CCC(c2nc3c([nH]2)CC(C)(C)CNC3=O)C1
InChIInChI=1S/C17H28N4O2/c1-17(2)9-13-14(16(22)18-11-17)20-15(19-13)12-5-7-21(10-12)6-4-8-23-3/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyBWHKILHWSGDJBO-UHFFFAOYSA-N
XLogP1.55
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50975059) is 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is COCCCN1CCC(c2nc3c([nH]2)CC(C)(C)CNC3=O)C1.
What is the InChIKey of 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is BWHKILHWSGDJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2)9-13-14(16(22)18-11-17)20-15(19-13)12-5-7-21(10-12)6-4-8-23-3/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20).
What are the key properties of 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 320.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)pyrrolidin-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50975059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).