2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C20H20N4O2 — CID 175879575

IUPAC2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCC(c2c[nH]c3nc(CC4CCC4)ncc23)Oc2ccccc21
InChIInChI=1S/C20H20N4O2/c25-20-13-6-1-2-7-16(13)26-17(11-23-20)14-9-22-19-15(14)10-21-18(24-19)8-12-4-3-5-12/h1-2,6-7,9-10,12,17H,3-5,8,11H2,(H,23,25)(H,21,22,24)
InChIKeyPVDLZNWSDYREKH-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.16
Rot. Bonds3

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

2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 175879575) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID175879575
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCC(c2c[nH]c3nc(CC4CCC4)ncc23)Oc2ccccc21
InChIInChI=1S/C20H20N4O2/c25-20-13-6-1-2-7-16(13)26-17(11-23-20)14-9-22-19-15(14)10-21-18(24-19)8-12-4-3-5-12/h1-2,6-7,9-10,12,17H,3-5,8,11H2,(H,23,25)(H,21,22,24)
InChIKeyPVDLZNWSDYREKH-UHFFFAOYSA-N
XLogP3.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 175879575) is 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCC(c2c[nH]c3nc(CC4CCC4)ncc23)Oc2ccccc21.
What is the InChIKey of 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is PVDLZNWSDYREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20-13-6-1-2-7-16(13)26-17(11-23-20)14-9-22-19-15(14)10-21-18(24-19)8-12-4-3-5-12/h1-2,6-7,9-10,12,17H,3-5,8,11H2,(H,23,25)(H,21,22,24).
What are the key properties of 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 348.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 175879575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).