6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde

C19H14N2O3 — CID 71545910

IUPAC6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde
SMILESCc1oc2c(=O)n3c(cc2c1C=O)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C19H14N2O3/c1-10-14(9-22)13-8-16-17-12(11-4-2-3-5-15(11)20-17)6-7-21(16)19(23)18(13)24-10/h2-5,8-9,20H,6-7H2,1H3
InChIKeyUYYNFGDCEFXZGB-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.42
Rot. Bonds1

About 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde

6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde (PubChem CID 71545910) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde.

Molecular Properties

Compound Name6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde
PubChem CID71545910
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde
SMILESCc1oc2c(=O)n3c(cc2c1C=O)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C19H14N2O3/c1-10-14(9-22)13-8-16-17-12(11-4-2-3-5-15(11)20-17)6-7-21(16)19(23)18(13)24-10/h2-5,8-9,20H,6-7H2,1H3
InChIKeyUYYNFGDCEFXZGB-UHFFFAOYSA-N
XLogP3.42
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde with MolForge

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Related Compounds

16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde
CID 5320036
(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal
CID 155520886
19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione
CID 5324480
19-[(1R)-1-methoxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 100931764
(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
CID 167237946
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
4-methoxy-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155568389
4-acetyl-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)benzenesulfonamide
CID 155536654
18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 135471595
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene
CID 24864743
7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 123549263

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde?
The IUPAC name of 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde (CID 71545910) is 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde.
What is the SMILES notation for 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde?
The canonical SMILES for 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde is Cc1oc2c(=O)n3c(cc2c1C=O)-c1[nH]c2ccccc2c1CC3.
What is the InChIKey of 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde?
The InChIKey is UYYNFGDCEFXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-10-14(9-22)13-8-16-17-12(11-4-2-3-5-15(11)20-17)6-7-21(16)19(23)18(13)24-10/h2-5,8-9,20H,6-7H2,1H3.
What are the key properties of 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde?
6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde has a molecular weight of 318.33 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde is sourced from PubChem (CID 71545910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).