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

C34H52N4O4 — CID 91551584

IUPAC6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCCCCC2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ccoc21
InChIInChI=1S/2C17H26N2O2/c2*1-18-15-16-14(9-11-21-16)8-10-19(17(15)20)12-13-6-4-2-3-5-7-13/h2*9,11,13,15,18H,2-8,10,12H2,1H3
InChIKeyKJEHLEGHXBICLQ-UHFFFAOYSA-N
MW580.81 g/mol
LogP5.79
Rot. Bonds6

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

6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (PubChem CID 91551584) has the molecular formula C34H52N4O4 and a molecular weight of 580.81 g/mol. Its IUPAC name is 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
PubChem CID91551584
Molecular FormulaC34H52N4O4
Molecular Weight580.81 g/mol
Exact Mass580.40
IUPAC Name6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCCCCC2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ccoc21
InChIInChI=1S/2C17H26N2O2/c2*1-18-15-16-14(9-11-21-16)8-10-19(17(15)20)12-13-6-4-2-3-5-7-13/h2*9,11,13,15,18H,2-8,10,12H2,1H3
InChIKeyKJEHLEGHXBICLQ-UHFFFAOYSA-N
XLogP5.79
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The IUPAC name of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (CID 91551584) is 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.
What is the SMILES notation for 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The canonical SMILES for 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is CNC1C(=O)N(CC2CCCCCC2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ccoc21.
What is the InChIKey of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The InChIKey is KJEHLEGHXBICLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H26N2O2/c2*1-18-15-16-14(9-11-21-16)8-10-19(17(15)20)12-13-6-4-2-3-5-7-13/h2*9,11,13,15,18H,2-8,10,12H2,1H3.
What are the key properties of 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one has a molecular weight of 580.81 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is sourced from PubChem (CID 91551584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).