8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C20H19N3O3 — CID 162078419

IUPAC8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C(Cc1cc(C2CC2)on1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C20H19N3O3/c24-18(10-15-11-19(26-22-15)12-2-3-12)14-5-4-13-8-17-20(25)21-6-1-7-23(17)16(13)9-14/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,21,25)
InChIKeyZCAAPMDEWWPOKG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.07
Rot. Bonds4

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

8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 162078419) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID162078419
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C(Cc1cc(C2CC2)on1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C20H19N3O3/c24-18(10-15-11-19(26-22-15)12-2-3-12)14-5-4-13-8-17-20(25)21-6-1-7-23(17)16(13)9-14/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,21,25)
InChIKeyZCAAPMDEWWPOKG-UHFFFAOYSA-N
XLogP3.07
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 158891520
8-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 157327929
8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 123763165
1-oxo-N-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57402840
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
1-oxo-N-quinolin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57397732
1-oxo-N-[(1S,2R)-2-(prop-2-enoylamino)cyclohexyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 118597392
7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 158597603
N-(3-benzyl-1,2-oxazol-5-yl)-10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242183
4,4-dimethyl-8-[2-(1-methylpyrazol-4-yl)acetyl]-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indol-1-one
CID 148720702
methyl 3-amino-4-fluoro-N-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carbonyl)pent-2-enimidate
CID 123447225

Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 162078419) is 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is O=C(Cc1cc(C2CC2)on1)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is ZCAAPMDEWWPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-18(10-15-11-19(26-22-15)12-2-3-12)14-5-4-13-8-17-20(25)21-6-1-7-23(17)16(13)9-14/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,21,25).
What are the key properties of 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 349.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 162078419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).