7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one

C20H18N2O3 — CID 86294105

IUPAC7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cccc(C)c2OC31
InChIInChI=1S/C20H18N2O3/c1-11-4-3-5-14-18(11)25-20-17-13(8-9-22(20)19(14)23)15-10-12(24-2)6-7-16(15)21-17/h3-7,10,20-21H,8-9H2,1-2H3
InChIKeyPTRJSBBDWWZRQD-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.57
Rot. Bonds1

About 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one

7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 86294105) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID86294105
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cccc(C)c2OC31
InChIInChI=1S/C20H18N2O3/c1-11-4-3-5-14-18(11)25-20-17-13(8-9-22(20)19(14)23)15-10-12(24-2)6-7-16(15)21-17/h3-7,10,20-21H,8-9H2,1-2H3
InChIKeyPTRJSBBDWWZRQD-UHFFFAOYSA-N
XLogP3.57
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Related Compounds

7,19-dimethoxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
CID 122185180
16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 3436174
16-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 122185179
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211
17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 122185177
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 122185189
18-(dipropylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 86293922
4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid
CID 164621620
(2S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 42108616
(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 139092958
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one (CID 86294105) is 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cccc(C)c2OC31.
What is the InChIKey of 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is PTRJSBBDWWZRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-11-4-3-5-14-18(11)25-20-17-13(8-9-22(20)19(14)23)15-10-12(24-2)6-7-16(15)21-17/h3-7,10,20-21H,8-9H2,1-2H3.
What are the key properties of 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 334.38 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-19-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 86294105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).