1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

C22H23NO4 — CID 1279724

IUPAC1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
SMILESCC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(C[C@@H]2CCCO2)C1
InChIInChI=1S/C22H23NO4/c1-13(24)19-14(2)27-22-17-8-4-3-7-16(17)21-18(20(19)22)11-23(12-26-21)10-15-6-5-9-25-15/h3-4,7-8,15H,5-6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyVEFLWRUBCBKOMP-HNNXBMFYSA-N
MW365.43 g/mol
LogP4.43
Rot. Bonds3

About 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (PubChem CID 1279724) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
PubChem CID1279724
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
SMILESCC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(C[C@@H]2CCCO2)C1
InChIInChI=1S/C22H23NO4/c1-13(24)19-14(2)27-22-17-8-4-3-7-16(17)21-18(20(19)22)11-23(12-26-21)10-15-6-5-9-25-15/h3-4,7-8,15H,5-6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyVEFLWRUBCBKOMP-HNNXBMFYSA-N
XLogP4.43
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone with MolForge

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Related Compounds

3-acetyl-9-(oxolan-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 110276463
10-methyl-3-[[(2S)-oxolan-2-yl]methyl]-6-phenyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7679113
9-chloro-5-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline
CID 23826903
3-(4-methoxyphenyl)-2-methyl-9-[[(2S)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 40917105
1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
CID 6988262
ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
CID 2353781
(7Z)-7-benzylidene-9-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276022
(7Z)-9-methyl-7-[(5-methylfuran-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276074
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276401
3-acetyl-1-(oxolan-2-ylmethyl)-6-phenylpyridin-2-one
CID 82520976
(2Z)-2-[(2-chlorophenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276290

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (CID 1279724) is 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(C[C@@H]2CCCO2)C1.
What is the InChIKey of 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
The InChIKey is VEFLWRUBCBKOMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-13(24)19-14(2)27-22-17-8-4-3-7-16(17)21-18(20(19)22)11-23(12-26-21)10-15-6-5-9-25-15/h3-4,7-8,15H,5-6,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?
1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone has a molecular weight of 365.43 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-9-[[(2S)-oxolan-2-yl]methyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is sourced from PubChem (CID 1279724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).