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

C16H19N3O2 — CID 72840309

IUPAC2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCC(C)Oc1cccc(-c2nc3c([nH]2)CCCNC3=O)c1
InChIInChI=1S/C16H19N3O2/c1-10(2)21-12-6-3-5-11(9-12)15-18-13-7-4-8-17-16(20)14(13)19-15/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyLIOHKSJFCMXCHY-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.54
Rot. Bonds3

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

2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72840309) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72840309
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCC(C)Oc1cccc(-c2nc3c([nH]2)CCCNC3=O)c1
InChIInChI=1S/C16H19N3O2/c1-10(2)21-12-6-3-5-11(9-12)15-18-13-7-4-8-17-16(20)14(13)19-15/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyLIOHKSJFCMXCHY-UHFFFAOYSA-N
XLogP2.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.54
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)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72840309) is 2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CC(C)Oc1cccc(-c2nc3c([nH]2)CCCNC3=O)c1.
What is the InChIKey of 2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is LIOHKSJFCMXCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10(2)21-12-6-3-5-11(9-12)15-18-13-7-4-8-17-16(20)14(13)19-15/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 285.35 g/mol, XLogP of 2.54, 3 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)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72840309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).