(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione

C19H20N2O3 — CID 10990953

IUPAC(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
SMILESC[C@@H]1OC(=O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@H]21
InChIInChI=1S/C19H20N2O3/c1-10-17-11(9-16(22)24-10)8-15-18-13(6-7-21(15)19(17)23)12-4-2-3-5-14(12)20-18/h2-5,10-11,15,17,20H,6-9H2,1H3/t10-,11+,15-,17-/m0/s1
InChIKeyDIGQIDPWBIGDIV-RERORNDZSA-N
MW324.38 g/mol
LogP2.57
Rot. Bonds

About (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione

(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione (PubChem CID 10990953) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione.

Molecular Properties

Compound Name(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
PubChem CID10990953
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
SMILESC[C@@H]1OC(=O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@H]21
InChIInChI=1S/C19H20N2O3/c1-10-17-11(9-16(22)24-10)8-15-18-13(6-7-21(15)19(17)23)12-4-2-3-5-14(12)20-18/h2-5,10-11,15,17,20H,6-9H2,1H3/t10-,11+,15-,17-/m0/s1
InChIKeyDIGQIDPWBIGDIV-RERORNDZSA-N
XLogP2.57
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione with MolForge

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Related Compounds

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(1R,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
CID 10759308
(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
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CID 78144140
(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol
CID 163186858
5,7-bis(trimethylsilyl)-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),4,7,14,16,18-hexaen-6-one
CID 11318968
(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
CID 11809837
17,19-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-2(10),4,6,8,15(23),16(20),21-heptaen-14-one
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2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione
CID 165342227
(2S,3S,8R)-5-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 928785
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-(1-hydroxyethyl)-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 75248051

Frequently Asked Questions

What is the IUPAC name of (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione?
The IUPAC name of (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione (CID 10990953) is (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione.
What is the SMILES notation for (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione?
The canonical SMILES for (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione is C[C@@H]1OC(=O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@H]21.
What is the InChIKey of (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione?
The InChIKey is DIGQIDPWBIGDIV-RERORNDZSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-10-17-11(9-16(22)24-10)8-15-18-13(6-7-21(15)19(17)23)12-4-2-3-5-14(12)20-18/h2-5,10-11,15,17,20H,6-9H2,1H3/t10-,11+,15-,17-/m0/s1.
What are the key properties of (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione?
(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione has a molecular weight of 324.38 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione is sourced from PubChem (CID 10990953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).