methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate

C23H26ClN3O4 — CID 59302523

IUPACmethyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N3C(=O)c4c(Cl)ncnc4OC[C@@H]3C)cc2)CC1
InChIInChI=1S/C23H26ClN3O4/c1-14-12-31-22-20(21(24)25-13-26-22)23(29)27(14)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-19(28)30-2/h7-10,13-16H,3-6,11-12H2,1-2H3/t14-,15?,16?/m0/s1
InChIKeyWLVMKDPIULBDAT-FHERZECASA-N
MW443.93 g/mol
LogP4.39
Rot. Bonds4

About methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate (PubChem CID 59302523) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate
PubChem CID59302523
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Namemethyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N3C(=O)c4c(Cl)ncnc4OC[C@@H]3C)cc2)CC1
InChIInChI=1S/C23H26ClN3O4/c1-14-12-31-22-20(21(24)25-13-26-22)23(29)27(14)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-19(28)30-2/h7-10,13-16H,3-6,11-12H2,1-2H3/t14-,15?,16?/m0/s1
InChIKeyWLVMKDPIULBDAT-FHERZECASA-N
XLogP4.39
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate (CID 59302523) is methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N3C(=O)c4c(Cl)ncnc4OC[C@@H]3C)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate?
The InChIKey is WLVMKDPIULBDAT-FHERZECASA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-14-12-31-22-20(21(24)25-13-26-22)23(29)27(14)18-9-7-17(8-10-18)16-5-3-15(4-6-16)11-19(28)30-2/h7-10,13-16H,3-6,11-12H2,1-2H3/t14-,15?,16?/m0/s1.
What are the key properties of methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate has a molecular weight of 443.93 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(7S)-4-chloro-7-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 59302523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).