2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C18H17N3O — CID 72939252

IUPAC2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(Cc3ccc4ccccc4c3)nc21
InChIInChI=1S/C18H17N3O/c22-18-17-15(6-3-9-19-18)20-16(21-17)11-12-7-8-13-4-1-2-5-14(13)10-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,19,22)(H,20,21)
InChIKeyOFUHGCGWSVRNFH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.83
Rot. Bonds2

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

2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72939252) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72939252
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(Cc3ccc4ccccc4c3)nc21
InChIInChI=1S/C18H17N3O/c22-18-17-15(6-3-9-19-18)20-16(21-17)11-12-7-8-13-4-1-2-5-14(13)10-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,19,22)(H,20,21)
InChIKeyOFUHGCGWSVRNFH-UHFFFAOYSA-N
XLogP2.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72900299
2-(1H-indol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72927448
2-(2-cyclopentylethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 50978760
2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72898272
2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72854740
2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72866383
2-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72933816
2-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,4-d]pyrimidine-4,8-dione
CID 171387757
2-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 50959313
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 72905546
2-benzylnaphthalene
CID 11948

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72939252) is 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(Cc3ccc4ccccc4c3)nc21.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is OFUHGCGWSVRNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c22-18-17-15(6-3-9-19-18)20-16(21-17)11-12-7-8-13-4-1-2-5-14(13)10-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,19,22)(H,20,21).
What are the key properties of 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 291.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72939252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).