7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

C23H32N4O4 — CID 123603344

IUPAC7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
SMILESCNOCCCn1c(=O)c2c(n(C)c1=O)N=C(OC(C)C)C(Cc1ccccc1)CC2
InChIInChI=1S/C23H32N4O4/c1-16(2)31-21-18(15-17-9-6-5-7-10-17)11-12-19-20(25-21)26(4)23(29)27(22(19)28)13-8-14-30-24-3/h5-7,9-10,16,18,24H,8,11-15H2,1-4H3
InChIKeyRJQNTYIALNDLKC-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.35
Rot. Bonds8

About 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (PubChem CID 123603344) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.

Molecular Properties

Compound Name7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
PubChem CID123603344
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
SMILESCNOCCCn1c(=O)c2c(n(C)c1=O)N=C(OC(C)C)C(Cc1ccccc1)CC2
InChIInChI=1S/C23H32N4O4/c1-16(2)31-21-18(15-17-9-6-5-7-10-17)11-12-19-20(25-21)26(4)23(29)27(22(19)28)13-8-14-30-24-3/h5-7,9-10,16,18,24H,8,11-15H2,1-4H3
InChIKeyRJQNTYIALNDLKC-UHFFFAOYSA-N
XLogP2.35
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 135268669
8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 130445713
6-butyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 129113175
7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 144707524
6-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-7-propyl-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 135268685
2-benzyl-N-[4-[(2-benzylcyclobutylidene)amino]butyl]cyclobutan-1-imine
CID 57276824
3-[(4-chlorophenyl)methyl]-1-methyl-7-(1-phenylpropan-2-yl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 154694484
5-benzyl-1-methyl-6-propan-2-yloxy-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 145017403
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 16855718
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
CID 6502276

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The IUPAC name of 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (CID 123603344) is 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.
What is the SMILES notation for 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The canonical SMILES for 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is CNOCCCn1c(=O)c2c(n(C)c1=O)N=C(OC(C)C)C(Cc1ccccc1)CC2.
What is the InChIKey of 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The InChIKey is RJQNTYIALNDLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-16(2)31-21-18(15-17-9-6-5-7-10-17)11-12-19-20(25-21)26(4)23(29)27(22(19)28)13-8-14-30-24-3/h5-7,9-10,16,18,24H,8,11-15H2,1-4H3.
What are the key properties of 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione has a molecular weight of 428.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is sourced from PubChem (CID 123603344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).