7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C22H20N2O2S — CID 71183221

IUPAC7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(C4CC4)s3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C22H20N2O2S/c25-22-18-13-16(21-9-8-20(27-21)15-4-5-15)6-7-19(18)26-12-11-24(22)14-17-3-1-2-10-23-17/h1-3,6-10,13,15H,4-5,11-12,14H2
InChIKeyMHJPFFVIKSCMDS-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.72
Rot. Bonds4

About 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183221) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183221
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(C4CC4)s3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C22H20N2O2S/c25-22-18-13-16(21-9-8-20(27-21)15-4-5-15)6-7-19(18)26-12-11-24(22)14-17-3-1-2-10-23-17/h1-3,6-10,13,15H,4-5,11-12,14H2
InChIKeyMHJPFFVIKSCMDS-UHFFFAOYSA-N
XLogP4.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183221) is 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(C4CC4)s3)ccc2OCCN1Cc1ccccn1.
What is the InChIKey of 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is MHJPFFVIKSCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c25-22-18-13-16(21-9-8-20(27-21)15-4-5-15)6-7-19(18)26-12-11-24(22)14-17-3-1-2-10-23-17/h1-3,6-10,13,15H,4-5,11-12,14H2.
What are the key properties of 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 376.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-cyclopropylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).