(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

C20H20N2O3 — CID 10759308

IUPAC(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
SMILESC[C@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2[C@@H]1C=O
InChIInChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15-,18-/m1/s1
InChIKeyKCMWOWTUEWHAMM-DQADVMEASA-N
MW336.39 g/mol
LogP2.73
Rot. Bonds1

About (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

(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 (PubChem CID 10759308) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10759308
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(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
SMILESC[C@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2[C@@H]1C=O
InChIInChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15-,18-/m1/s1
InChIKeyKCMWOWTUEWHAMM-DQADVMEASA-N
XLogP2.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(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
(1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 118375306
2-[(Z)-1-trimethylsilylprop-1-enyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 5388241
5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
CID 78144140
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
CID 161074405
2-aminoethanol;(1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 3060112
(15R,16S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide
CID 57410519
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 92754297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2[C@@H]1C=O.
What is the InChIKey of (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?
The InChIKey is KCMWOWTUEWHAMM-DQADVMEASA-N. The full InChI is InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.39 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10759308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).