1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol

C23H32N4O3 — CID 16673525

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESCc1cc(N2CCN(CC(O)c3ccc4c(c3)OCCCO4)CC2)nc(C(C)C)n1
InChIInChI=1S/C23H32N4O3/c1-16(2)23-24-17(3)13-22(25-23)27-9-7-26(8-10-27)15-19(28)18-5-6-20-21(14-18)30-12-4-11-29-20/h5-6,13-14,16,19,28H,4,7-12,15H2,1-3H3
InChIKeyVOBFEIVESOZZAK-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.93
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol (PubChem CID 16673525) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
PubChem CID16673525
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESCc1cc(N2CCN(CC(O)c3ccc4c(c3)OCCCO4)CC2)nc(C(C)C)n1
InChIInChI=1S/C23H32N4O3/c1-16(2)23-24-17(3)13-22(25-23)27-9-7-26(8-10-27)15-19(28)18-5-6-20-21(14-18)30-12-4-11-29-20/h5-6,13-14,16,19,28H,4,7-12,15H2,1-3H3
InChIKeyVOBFEIVESOZZAK-UHFFFAOYSA-N
XLogP2.93
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 51872238
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 46981923
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 46673971
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 55832371
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 51588955
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 47069555
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189234
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
1-(3-chlorophenyl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 111476797
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol (CID 16673525) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol is Cc1cc(N2CCN(CC(O)c3ccc4c(c3)OCCCO4)CC2)nc(C(C)C)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The InChIKey is VOBFEIVESOZZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-16(2)23-24-17(3)13-22(25-23)27-9-7-26(8-10-27)15-19(28)18-5-6-20-21(14-18)30-12-4-11-29-20/h5-6,13-14,16,19,28H,4,7-12,15H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol has a molecular weight of 412.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 16673525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).