4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide

C19H23N5O2 — CID 72891543

IUPAC4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C19H23N5O2/c1-22(2)19(25)24-9-7-23(8-10-24)18-15-11-14-5-3-4-6-17(14)26-12-16(15)20-13-21-18/h3-6,13H,7-12H2,1-2H3
InChIKeyJPAQGQXSVCWFJG-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.76
Rot. Bonds1

About 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide

4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 72891543) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide
PubChem CID72891543
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C19H23N5O2/c1-22(2)19(25)24-9-7-23(8-10-24)18-15-11-14-5-3-4-6-17(14)26-12-16(15)20-13-21-18/h3-6,13H,7-12H2,1-2H3
InChIKeyJPAQGQXSVCWFJG-UHFFFAOYSA-N
XLogP1.76
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide (CID 72891543) is 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1.
What is the InChIKey of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is JPAQGQXSVCWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-22(2)19(25)24-9-7-23(8-10-24)18-15-11-14-5-3-4-6-17(14)26-12-16(15)20-13-21-18/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide?
4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 72891543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).