1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one

C23H31NO4 — CID 21294460

IUPAC1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one
SMILESCCC(=O)N1CCC23c4cccc(OC)c4OC2C2CCC3(C1)C(COC)C2
InChIInChI=1S/C23H31NO4/c1-4-19(25)24-11-10-23-17-6-5-7-18(27-3)20(17)28-21(23)15-8-9-22(23,14-24)16(12-15)13-26-2/h5-7,15-16,21H,4,8-14H2,1-3H3
InChIKeyBBKFQLNVKRWDRJ-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.40
Rot. Bonds4

About 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one

1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one (PubChem CID 21294460) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one
PubChem CID21294460
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one
SMILESCCC(=O)N1CCC23c4cccc(OC)c4OC2C2CCC3(C1)C(COC)C2
InChIInChI=1S/C23H31NO4/c1-4-19(25)24-11-10-23-17-6-5-7-18(27-3)20(17)28-21(23)15-8-9-22(23,14-24)16(12-15)13-26-2/h5-7,15-16,21H,4,8-14H2,1-3H3
InChIKeyBBKFQLNVKRWDRJ-UHFFFAOYSA-N
XLogP3.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one with MolForge

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Related Compounds

3-benzyl-11-methoxy-18-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10,16-tetraene
CID 21294464
ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate
CID 24796496
(1-amino-4-methoxy-2,3-dihydroinden-1-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 138010034
1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
CID 110143933
4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-4-oxobutanoic acid
CID 58872788
(3S)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584946
cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
CID 118983522
12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene
CID 70417552
[(1S,2R)-1-(2-methoxyphenyl)-2-(phenoxymethyl)cyclopropyl]-morpholin-4-ylmethanone
CID 155901831
1-[2-cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 91922207
1-[(1S,2S,6R,15R,17S)-12,16-dimethoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-17-yl]butan-1-one
CID 140673745
(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 150484390

Frequently Asked Questions

What is the IUPAC name of 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one?
The IUPAC name of 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one (CID 21294460) is 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one.
What is the SMILES notation for 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one?
The canonical SMILES for 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one is CCC(=O)N1CCC23c4cccc(OC)c4OC2C2CCC3(C1)C(COC)C2.
What is the InChIKey of 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one?
The InChIKey is BBKFQLNVKRWDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-4-19(25)24-11-10-23-17-6-5-7-18(27-3)20(17)28-21(23)15-8-9-22(23,14-24)16(12-15)13-26-2/h5-7,15-16,21H,4,8-14H2,1-3H3.
What are the key properties of 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one?
1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one has a molecular weight of 385.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-methoxy-17-(methoxymethyl)-13-oxa-3-azapentacyclo[13.2.2.01,6.06,14.07,12]nonadeca-7(12),8,10-trien-3-yl]propan-1-one is sourced from PubChem (CID 21294460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).