8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C22H21N5O2 — CID 161324832

IUPAC8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCCn1c(CC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21
InChIInChI=1S/C22H21N5O2/c1-2-26-20(25-16-5-3-8-23-21(16)26)13-19(28)15-7-6-14-11-18-22(29)24-9-4-10-27(18)17(14)12-15/h3,5-8,11-12H,2,4,9-10,13H2,1H3,(H,24,29)
InChIKeyVKQAVIHVHXTLEY-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.96
Rot. Bonds4

About 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 161324832) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID161324832
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCCn1c(CC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21
InChIInChI=1S/C22H21N5O2/c1-2-26-20(25-16-5-3-8-23-21(16)26)13-19(28)15-7-6-14-11-18-22(29)24-9-4-10-27(18)17(14)12-15/h3,5-8,11-12H,2,4,9-10,13H2,1H3,(H,24,29)
InChIKeyVKQAVIHVHXTLEY-UHFFFAOYSA-N
XLogP2.96
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 146828661
2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
CID 158158902
1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57394084
8-[2-(5-benzyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 147792817
8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 123763165
1-oxo-N-quinolin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57397732
3-ethyl-2-(piperazin-1-ylmethyl)imidazo[4,5-b]pyridine
CID 63757473
[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 53191158
[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 97416535
2-(1-ethylbenzimidazol-2-yl)-1-pyrimidin-2-ylethanone
CID 79753775
N-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)ethyl]thiophene-3-carboxamide
CID 53143755
N-[2-[2-oxo-2-(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indol-7-yl)ethyl]cyclopentyl]prop-2-enamide
CID 158060020

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 161324832) is 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is CCn1c(CC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21.
What is the InChIKey of 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is VKQAVIHVHXTLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-26-20(25-16-5-3-8-23-21(16)26)13-19(28)15-7-6-14-11-18-22(29)24-9-4-10-27(18)17(14)12-15/h3,5-8,11-12H,2,4,9-10,13H2,1H3,(H,24,29).
What are the key properties of 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 387.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 161324832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).