1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone

C22H28N2O2 — CID 162825384

IUPAC1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone
SMILESCC(=O)C1C(C)OCC2C1CC1c3c(c4ccccc4n3C)CC2N1C
InChIInChI=1S/C22H28N2O2/c1-12(25)21-13(2)26-11-17-15(21)9-20-22-16(10-19(17)23(20)3)14-7-5-6-8-18(14)24(22)4/h5-8,13,15,17,19-21H,9-11H2,1-4H3
InChIKeyHDWJJWIIAAZFAK-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.34
Rot. Bonds1

About 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone

1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone (PubChem CID 162825384) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone.

Molecular Properties

Compound Name1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone
PubChem CID162825384
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone
SMILESCC(=O)C1C(C)OCC2C1CC1c3c(c4ccccc4n3C)CC2N1C
InChIInChI=1S/C22H28N2O2/c1-12(25)21-13(2)26-11-17-15(21)9-20-22-16(10-19(17)23(20)3)14-7-5-6-8-18(14)24(22)4/h5-8,13,15,17,19-21H,9-11H2,1-4H3
InChIKeyHDWJJWIIAAZFAK-UHFFFAOYSA-N
XLogP3.34
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(1S,12S,13R,16S,17S,18S)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
CID 163017816
1-[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
CID 162849765
1-[(1S,12S,13R,18R)-7-[(1R)-1-[(1S,12S,13R,16R,17S,18R)-16-hydroxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]ethyl]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
CID 163046649
(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one
CID 53355368
(1S,12S,13R,17S,18R)-20-benzyl-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 11796190
3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
CID 11048684
3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
CID 101198770
(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
CID 102045941
methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate
CID 15970905
[(1R,2R,5S,13S,16E,17R,18R,19S,25S,26R,28R)-16-ethylidene-5,11,30,39-tetramethyl-4,6-dioxa-11,14,30,39-tetrazaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
CID 163041143
(1,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 142650325
(1R,12S,15R)-3-methyl-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-15-ol
CID 155294428

Frequently Asked Questions

What is the IUPAC name of 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone?
The IUPAC name of 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone (CID 162825384) is 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone.
What is the SMILES notation for 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone?
The canonical SMILES for 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone is CC(=O)C1C(C)OCC2C1CC1c3c(c4ccccc4n3C)CC2N1C.
What is the InChIKey of 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone?
The InChIKey is HDWJJWIIAAZFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-12(25)21-13(2)26-11-17-15(21)9-20-22-16(10-19(17)23(20)3)14-7-5-6-8-18(14)24(22)4/h5-8,13,15,17,19-21H,9-11H2,1-4H3.
What are the key properties of 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone?
1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone has a molecular weight of 352.48 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl)ethanone is sourced from PubChem (CID 162825384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).