2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C17H21N3O2 — CID 50964883

IUPAC2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCC(C)Oc1cccc(Cc2nc3c([nH]2)CCCNC3=O)c1
InChIInChI=1S/C17H21N3O2/c1-11(2)22-13-6-3-5-12(9-13)10-15-19-14-7-4-8-18-17(21)16(14)20-15/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyLQXUWYWDIKLHFW-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.46
Rot. Bonds4

About 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 50964883) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID50964883
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCC(C)Oc1cccc(Cc2nc3c([nH]2)CCCNC3=O)c1
InChIInChI=1S/C17H21N3O2/c1-11(2)22-13-6-3-5-12(9-13)10-15-19-14-7-4-8-18-17(21)16(14)20-15/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyLQXUWYWDIKLHFW-UHFFFAOYSA-N
XLogP2.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 50964883) is 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CC(C)Oc1cccc(Cc2nc3c([nH]2)CCCNC3=O)c1.
What is the InChIKey of 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is LQXUWYWDIKLHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)22-13-6-3-5-12(9-13)10-15-19-14-7-4-8-18-17(21)16(14)20-15/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 299.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yloxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50964883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).