8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

C13H15N3O2 — CID 23554492

IUPAC8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccc[nH]2)CCc2ccoc21
InChIInChI=1S/C13H15N3O2/c1-14-11-12-9(5-8-18-12)4-7-16(13(11)17)10-3-2-6-15-10/h2-3,5-6,8,11,14-15H,4,7H2,1H3
InChIKeyOZWJGSILFBTUHK-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.46
Rot. Bonds2

About 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (PubChem CID 23554492) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
PubChem CID23554492
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2ccc[nH]2)CCc2ccoc21
InChIInChI=1S/C13H15N3O2/c1-14-11-12-9(5-8-18-12)4-7-16(13(11)17)10-3-2-6-15-10/h2-3,5-6,8,11,14-15H,4,7H2,1H3
InChIKeyOZWJGSILFBTUHK-UHFFFAOYSA-N
XLogP1.46
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (CID 23554492) is 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is CNC1C(=O)N(c2ccc[nH]2)CCc2ccoc21.
What is the InChIKey of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The InChIKey is OZWJGSILFBTUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-14-11-12-9(5-8-18-12)4-7-16(13(11)17)10-3-2-6-15-10/h2-3,5-6,8,11,14-15H,4,7H2,1H3.
What are the key properties of 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one has a molecular weight of 245.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is sourced from PubChem (CID 23554492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).