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

C15H18N2O2 — CID 97466778

IUPAC7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1c2c(ccc1=O)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C15H18N2O2/c1-16-14-5-8-17(10-12-6-9-19-11-12)7-4-13(14)2-3-15(16)18/h2-3,6,9,11H,4-5,7-8,10H2,1H3
InChIKeyVKTSMQBIXITCKW-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.58
Rot. Bonds2

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

7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97466778) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97466778
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1c2c(ccc1=O)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C15H18N2O2/c1-16-14-5-8-17(10-12-6-9-19-11-12)7-4-13(14)2-3-15(16)18/h2-3,6,9,11H,4-5,7-8,10H2,1H3
InChIKeyVKTSMQBIXITCKW-UHFFFAOYSA-N
XLogP1.58
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97466778) is 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is Cn1c2c(ccc1=O)CCN(Cc1ccoc1)CC2.
What is the InChIKey of 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is VKTSMQBIXITCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-16-14-5-8-17(10-12-6-9-19-11-12)7-4-13(14)2-3-15(16)18/h2-3,6,9,11H,4-5,7-8,10H2,1H3.
What are the key properties of 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 258.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-1-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97466778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).