1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone

C19H23N5O2 — CID 167981839

IUPAC1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(-c2cccc3c2OCCNC3)nc1)N1CCCNCC1
InChIInChI=1S/C19H23N5O2/c25-19(24-8-2-5-20-6-9-24)15-12-22-18(23-13-15)16-4-1-3-14-11-21-7-10-26-17(14)16/h1,3-4,12-13,20-21H,2,5-11H2
InChIKeyBAGKXDPOAHALAM-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.06
Rot. Bonds2

About 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone

1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone (PubChem CID 167981839) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone
PubChem CID167981839
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(-c2cccc3c2OCCNC3)nc1)N1CCCNCC1
InChIInChI=1S/C19H23N5O2/c25-19(24-8-2-5-20-6-9-24)15-12-22-18(23-13-15)16-4-1-3-14-11-21-7-10-26-17(14)16/h1,3-4,12-13,20-21H,2,5-11H2
InChIKeyBAGKXDPOAHALAM-UHFFFAOYSA-N
XLogP1.06
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone (CID 167981839) is 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone is O=C(c1cnc(-c2cccc3c2OCCNC3)nc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone?
The InChIKey is BAGKXDPOAHALAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c25-19(24-8-2-5-20-6-9-24)15-12-22-18(23-13-15)16-4-1-3-14-11-21-7-10-26-17(14)16/h1,3-4,12-13,20-21H,2,5-11H2.
What are the key properties of 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone?
1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone has a molecular weight of 353.43 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 167981839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).