1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol

C18H21N3O2 — CID 72868902

IUPAC1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)CC3)n1)Cc1ccccc1OC2
InChIInChI=1S/C18H21N3O2/c1-12-19-16-11-23-17-5-3-2-4-13(17)10-15(16)18(20-12)21-8-6-14(22)7-9-21/h2-5,14,22H,6-11H2,1H3
InChIKeyCUEUYPRUCLDDBW-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.23
Rot. Bonds1

About 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol

1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol (PubChem CID 72868902) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol.

Molecular Properties

Compound Name1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
PubChem CID72868902
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
SMILESCc1nc2c(c(N3CCC(O)CC3)n1)Cc1ccccc1OC2
InChIInChI=1S/C18H21N3O2/c1-12-19-16-11-23-17-5-3-2-4-13(17)10-15(16)18(20-12)21-8-6-14(22)7-9-21/h2-5,14,22H,6-11H2,1H3
InChIKeyCUEUYPRUCLDDBW-UHFFFAOYSA-N
XLogP2.23
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol?
The IUPAC name of 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol (CID 72868902) is 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol.
What is the SMILES notation for 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol?
The canonical SMILES for 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol is Cc1nc2c(c(N3CCC(O)CC3)n1)Cc1ccccc1OC2.
What is the InChIKey of 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol?
The InChIKey is CUEUYPRUCLDDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-19-16-11-23-17-5-3-2-4-13(17)10-15(16)18(20-12)21-8-6-14(22)7-9-21/h2-5,14,22H,6-11H2,1H3.
What are the key properties of 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol?
1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol has a molecular weight of 311.38 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol is sourced from PubChem (CID 72868902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).