7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C19H20N4O2 — CID 165397363

IUPAC7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc21
InChIInChI=1S/C19H20N4O2/c24-18-14-11-12(5-6-16(14)25-10-7-20-18)17-13-3-1-4-15(13)21-19(22-17)23-8-2-9-23/h5-6,11H,1-4,7-10H2,(H,20,24)
InChIKeyOXEBADJEAIHRLE-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.96
Rot. Bonds2

About 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 165397363) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID165397363
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc21
InChIInChI=1S/C19H20N4O2/c24-18-14-11-12(5-6-16(14)25-10-7-20-18)17-13-3-1-4-15(13)21-19(22-17)23-8-2-9-23/h5-6,11H,1-4,7-10H2,(H,20,24)
InChIKeyOXEBADJEAIHRLE-UHFFFAOYSA-N
XLogP1.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 165396177
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methanamine
CID 165396541
5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1H-indole-2-carbaldehyde;methanamine
CID 165396731
[3-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methanamine
CID 165396314
7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]quinazoline-2,4-diamine
CID 165396067
3-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2-ethylphenyl]oxetan-3-amine
CID 167207585
2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 167207278
7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
CID 165397368
2-(azetidin-1-yl)-4-(1H-imidazol-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 165396376
3-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-N-phenylbenzamide
CID 165396939
7-(3-methylbenzimidazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167974408

Frequently Asked Questions

What is the IUPAC name of 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 165397363) is 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc21.
What is the InChIKey of 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is OXEBADJEAIHRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-18-14-11-12(5-6-16(14)25-10-7-20-18)17-13-3-1-4-15(13)21-19(22-17)23-8-2-9-23/h5-6,11H,1-4,7-10H2,(H,20,24).
What are the key properties of 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 336.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 165397363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).