1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione

C22H28N4O5 — CID 110234547

IUPAC1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESCOc1ccc2c(c1)CN(C(=O)Cn1ccc(=O)[nH]c1=O)CC1(CCCN(C)CC1)O2
InChIInChI=1S/C22H28N4O5/c1-24-9-3-7-22(8-11-24)15-26(13-16-12-17(30-2)4-5-18(16)31-22)20(28)14-25-10-6-19(27)23-21(25)29/h4-6,10,12H,3,7-9,11,13-15H2,1-2H3,(H,23,27,29)
InChIKeySBQMZXANLNGBQT-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.82
Rot. Bonds3

About 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione

1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 110234547) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID110234547
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESCOc1ccc2c(c1)CN(C(=O)Cn1ccc(=O)[nH]c1=O)CC1(CCCN(C)CC1)O2
InChIInChI=1S/C22H28N4O5/c1-24-9-3-7-22(8-11-24)15-26(13-16-12-17(30-2)4-5-18(16)31-22)20(28)14-25-10-6-19(27)23-21(25)29/h4-6,10,12H,3,7-9,11,13-15H2,1-2H3,(H,23,27,29)
InChIKeySBQMZXANLNGBQT-UHFFFAOYSA-N
XLogP0.82
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124813535
7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 110234562
(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 95854154
1-[2-oxo-2-[(5S)-6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl]ethyl]pyrimidine-2,4-dione
CID 97109901
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide
CID 110245250
6-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
CID 114715390
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-2-phenoxyethanone
CID 91919618
1-[2-oxo-2-(6-oxo-7-propan-2-yl-2,7-diazaspiro[4.5]decan-2-yl)ethyl]pyrimidine-2,4-dione
CID 72908248
1-[2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70754693
1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213803
7-methoxy-N,1'-dimethylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114710834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione (CID 110234547) is 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione is COc1ccc2c(c1)CN(C(=O)Cn1ccc(=O)[nH]c1=O)CC1(CCCN(C)CC1)O2.
What is the InChIKey of 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is SBQMZXANLNGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-24-9-3-7-22(8-11-24)15-26(13-16-12-17(30-2)4-5-18(16)31-22)20(28)14-25-10-6-19(27)23-21(25)29/h4-6,10,12H,3,7-9,11,13-15H2,1-2H3,(H,23,27,29).
What are the key properties of 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 428.49 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 110234547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).