N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide

C17H19N3O4 — CID 39496948

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cccnc1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19N3O4/c1-12(19-16(21)11-20-7-2-6-18-17(20)22)13-4-5-14-15(10-13)24-9-3-8-23-14/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyUFWRYUIYSRCAJJ-LBPRGKRZSA-N
MW329.36 g/mol
LogP1.28
Rot. Bonds4

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide (PubChem CID 39496948) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
PubChem CID39496948
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cccnc1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19N3O4/c1-12(19-16(21)11-20-7-2-6-18-17(20)22)13-4-5-14-15(10-13)24-9-3-8-23-14/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyUFWRYUIYSRCAJJ-LBPRGKRZSA-N
XLogP1.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide (CID 39496948) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide is C[C@H](NC(=O)Cn1cccnc1=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide?
The InChIKey is UFWRYUIYSRCAJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12(19-16(21)11-20-7-2-6-18-17(20)22)13-4-5-14-15(10-13)24-9-3-8-23-14/h2,4-7,10,12H,3,8-9,11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide has a molecular weight of 329.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 39496948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).