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

C22H18N4O3 — CID 157327929

IUPAC8-[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
SMILESO=C(Cc1cc(-c2cccnc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C22H18N4O3/c27-21(12-17-11-18(25-29-17)16-3-1-6-23-13-16)15-5-4-14-9-20-22(28)24-7-2-8-26(20)19(14)10-15/h1,3-6,9-11,13H,2,7-8,12H2,(H,24,28)
InChIKeyBEYIHKIILBBDLC-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.25
Rot. Bonds4

About 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

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 (PubChem CID 157327929) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID157327929
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name8-[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
SMILESO=C(Cc1cc(-c2cccnc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIInChI=1S/C22H18N4O3/c27-21(12-17-11-18(25-29-17)16-3-1-6-23-13-16)15-5-4-14-9-20-22(28)24-7-2-8-26(20)19(14)10-15/h1,3-6,9-11,13H,2,7-8,12H2,(H,24,28)
InChIKeyBEYIHKIILBBDLC-UHFFFAOYSA-N
XLogP3.25
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 162078419
1-oxo-N-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57402840
2-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetic acid
CID 82282715
7-acetyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 144714898
4-(hydroxymethyl)-1-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 56752239
5-(chloromethyl)-3-pyridin-3-yl-1,2-oxazole;hydrochloride
CID 53398877
ethane;5-ethyl-3-pyridin-3-yl-1,2-oxazole
CID 143675921
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
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
N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide
CID 70722632

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cc(-c2cccnc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O.
What is the InChIKey of 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?
The InChIKey is BEYIHKIILBBDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-21(12-17-11-18(25-29-17)16-3-1-6-23-13-16)15-5-4-14-9-20-22(28)24-7-2-8-26(20)19(14)10-15/h1,3-6,9-11,13H,2,7-8,12H2,(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 386.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157327929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).