1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone

C19H19N3O — CID 20803055

IUPAC1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone
SMILESO=C(c1ccc2ccccc2c1)N1CCCc2[nH]cnc2CC1
InChIInChI=1S/C19H19N3O/c23-19(16-8-7-14-4-1-2-5-15(14)12-16)22-10-3-6-17-18(9-11-22)21-13-20-17/h1-2,4-5,7-8,12-13H,3,6,9-11H2,(H,20,21)
InChIKeyPUBZDVMXGXTFSU-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.19
Rot. Bonds1

About 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone

1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone (PubChem CID 20803055) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone.

Molecular Properties

Compound Name1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone
PubChem CID20803055
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone
SMILESO=C(c1ccc2ccccc2c1)N1CCCc2[nH]cnc2CC1
InChIInChI=1S/C19H19N3O/c23-19(16-8-7-14-4-1-2-5-15(14)12-16)22-10-3-6-17-18(9-11-22)21-13-20-17/h1-2,4-5,7-8,12-13H,3,6,9-11H2,(H,20,21)
InChIKeyPUBZDVMXGXTFSU-UHFFFAOYSA-N
XLogP3.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 110712764
(4-methylphenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 110712760
1-piperidin-1-yl-2-[3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)phenoxy]ethanone
CID 72916286
(3,5-dichlorophenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 150004835
3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzonitrile
CID 53145213
N-[4-(cyclopropanecarbonyl)phenyl]-1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocine-6-carboxamide
CID 20803123
[3-(1-methylpyrazol-4-yl)phenyl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 139019991
3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one
CID 138054087
(6,7-difluoroquinolin-2-yl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 167862473
[4-(2-methyltetrazol-5-yl)phenyl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 72893876
naphthalen-1-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 20803031
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748

Frequently Asked Questions

What is the IUPAC name of 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone?
The IUPAC name of 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone (CID 20803055) is 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone.
What is the SMILES notation for 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone?
The canonical SMILES for 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone is O=C(c1ccc2ccccc2c1)N1CCCc2[nH]cnc2CC1.
What is the InChIKey of 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone?
The InChIKey is PUBZDVMXGXTFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c23-19(16-8-7-14-4-1-2-5-15(14)12-16)22-10-3-6-17-18(9-11-22)21-13-20-17/h1-2,4-5,7-8,12-13H,3,6,9-11H2,(H,20,21).
What are the key properties of 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone?
1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone has a molecular weight of 305.38 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone is sourced from PubChem (CID 20803055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).