10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde

C18H20N2O4 — CID 143465881

IUPAC10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde
SMILESCC1(C)OCCCn2c1nc(C=O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C18H20N2O4/c1-18(2)17-19-14(11-21)15(16(22)20(17)9-6-10-24-18)23-12-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3
InChIKeyISFAGGDTAQZYOE-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.29
Rot. Bonds4

About 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde

10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde (PubChem CID 143465881) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde.

Molecular Properties

Compound Name10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde
PubChem CID143465881
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde
SMILESCC1(C)OCCCn2c1nc(C=O)c(OCc1ccccc1)c2=O
InChIInChI=1S/C18H20N2O4/c1-18(2)17-19-14(11-21)15(16(22)20(17)9-6-10-24-18)23-12-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3
InChIKeyISFAGGDTAQZYOE-UHFFFAOYSA-N
XLogP2.29
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
CID 143465875
acetamide;N-[(4-fluorophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143478015
9,9-dimethyl-N-[(5-methylsulfanylfuran-2-yl)methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 59646783
N-[(4-fluoro-2-methylphenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58703935
9,9-dimethyl-N-[[2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 21069979
9,9-dimethyl-4-oxo-N-[[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide;ethane
CID 143149725
N-[[2-(2-aminoethylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 21069974
N-[[2-(cyclopropylcarbamoyl)-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 21069990
9,9-dimethyl-N-[[4-methyl-2-(3-methylsulfonylprop-1-ynyl)phenyl]methyl]-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143149693
ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate
CID 143150186
N-[[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]-4-fluorophenyl]methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58801062
acetic acid;N-[(2-aminophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide;N-[[2-(2,5-dioxopyrrol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide;furan-2,5-dione
CID 157484701

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde?
The IUPAC name of 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde (CID 143465881) is 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde.
What is the SMILES notation for 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde?
The canonical SMILES for 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde is CC1(C)OCCCn2c1nc(C=O)c(OCc1ccccc1)c2=O.
What is the InChIKey of 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde?
The InChIKey is ISFAGGDTAQZYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2)17-19-14(11-21)15(16(22)20(17)9-6-10-24-18)23-12-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3.
What are the key properties of 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde?
10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde has a molecular weight of 328.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carbaldehyde is sourced from PubChem (CID 143465881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).