15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione

C22H21NO4 — CID 163183240

IUPAC15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione
SMILESCC12CCC(=O)C3=C1C(O)(CC1Cc4c([nH]c5ccccc45)C12C)OC3=O
InChIInChI=1S/C22H21NO4/c1-20-8-7-15(24)16-17(20)22(26,27-19(16)25)10-11-9-13-12-5-3-4-6-14(12)23-18(13)21(11,20)2/h3-6,11,23,26H,7-10H2,1-2H3
InChIKeyZZGRSUSNBFYZJJ-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.91
Rot. Bonds

About 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione

15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione (PubChem CID 163183240) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione.

Molecular Properties

Compound Name15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione
PubChem CID163183240
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione
SMILESCC12CCC(=O)C3=C1C(O)(CC1Cc4c([nH]c5ccccc45)C12C)OC3=O
InChIInChI=1S/C22H21NO4/c1-20-8-7-15(24)16-17(20)22(26,27-19(16)25)10-11-9-13-12-5-3-4-6-14(12)23-18(13)21(11,20)2/h3-6,11,23,26H,7-10H2,1-2H3
InChIKeyZZGRSUSNBFYZJJ-UHFFFAOYSA-N
XLogP2.91
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione with MolForge

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Related Compounds

(1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one
CID 146683211
(1S,2R,5S,10S,13S)-10-hydroxy-1,2-dimethyl-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-8,15(23),16,18,20-pentaen-7-one
CID 146683213
(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,19-pentaen-22-one
CID 14733159
2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
CID 163079052
(1R,4S,5R,16R,19R,23S)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 163190134
(1S,5S,16R,18S,19S)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71018929
(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 71604834
(1S,5S,18S)-18-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789778
(1S,5S,16R,23R)-4,5,24,24-tetramethyl-25,26-dioxa-27-thia-7-azaoctacyclo[21.2.1.118,21.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,18,20-hexaen-22-one
CID 71018891
[(5S,18S)-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 143789804
1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxamide
CID 12708178
(2,5-dioxopyrrolidin-1-yl) 2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]acetate
CID 42610243

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione?
The IUPAC name of 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione (CID 163183240) is 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione.
What is the SMILES notation for 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione?
The canonical SMILES for 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione is CC12CCC(=O)C3=C1C(O)(CC1Cc4c([nH]c5ccccc45)C12C)OC3=O.
What is the InChIKey of 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione?
The InChIKey is ZZGRSUSNBFYZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-20-8-7-15(24)16-17(20)22(26,27-19(16)25)10-11-9-13-12-5-3-4-6-14(12)23-18(13)21(11,20)2/h3-6,11,23,26H,7-10H2,1-2H3.
What are the key properties of 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione?
15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione has a molecular weight of 363.41 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione is sourced from PubChem (CID 163183240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).