7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C20H26N2O3 — CID 97390089

IUPAC7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1CC1CCOCC1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C20H26N2O3/c23-20-2-1-18-3-8-21(13-17-7-12-25-15-17)9-4-19(18)22(20)14-16-5-10-24-11-6-16/h1-2,7,12,15-16H,3-6,8-11,13-14H2
InChIKeyDQKIIQWFYTZLPC-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.47
Rot. Bonds4

About 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97390089) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97390089
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1CC1CCOCC1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C20H26N2O3/c23-20-2-1-18-3-8-21(13-17-7-12-25-15-17)9-4-19(18)22(20)14-16-5-10-24-11-6-16/h1-2,7,12,15-16H,3-6,8-11,13-14H2
InChIKeyDQKIIQWFYTZLPC-UHFFFAOYSA-N
XLogP2.47
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97390089) is 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is O=c1ccc2c(n1CC1CCOCC1)CCN(Cc1ccoc1)CC2.
What is the InChIKey of 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is DQKIIQWFYTZLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-20-2-1-18-3-8-21(13-17-7-12-25-15-17)9-4-19(18)22(20)14-16-5-10-24-11-6-16/h1-2,7,12,15-16H,3-6,8-11,13-14H2.
What are the key properties of 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).