2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene

C28H27NO2 — CID 59572275

IUPAC2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
SMILESCc1ccc2c(c1)CCCc1c(oc3ccc(C)cc13)N2c1cccc2c1OCCC2
InChIInChI=1S/C28H27NO2/c1-18-11-13-24-21(16-18)7-3-9-22-23-17-19(2)12-14-26(23)31-28(22)29(24)25-10-4-6-20-8-5-15-30-27(20)25/h4,6,10-14,16-17H,3,5,7-9,15H2,1-2H3
InChIKeyPGVWAZMFBUNUSM-UHFFFAOYSA-N
MW409.53 g/mol
LogP7.33
Rot. Bonds1

About 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene

2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene (PubChem CID 59572275) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
PubChem CID59572275
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
SMILESCc1ccc2c(c1)CCCc1c(oc3ccc(C)cc13)N2c1cccc2c1OCCC2
InChIInChI=1S/C28H27NO2/c1-18-11-13-24-21(16-18)7-3-9-22-23-17-19(2)12-14-26(23)31-28(22)29(24)25-10-4-6-20-8-5-15-30-27(20)25/h4,6,10-14,16-17H,3,5,7-9,15H2,1-2H3
InChIKeyPGVWAZMFBUNUSM-UHFFFAOYSA-N
XLogP7.33
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene (CID 59572275) is 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene is Cc1ccc2c(c1)CCCc1c(oc3ccc(C)cc13)N2c1cccc2c1OCCC2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
The InChIKey is PGVWAZMFBUNUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-18-11-13-24-21(16-18)7-3-9-22-23-17-19(2)12-14-26(23)31-28(22)29(24)25-10-4-6-20-8-5-15-30-27(20)25/h4,6,10-14,16-17H,3,5,7-9,15H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene?
2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene has a molecular weight of 409.53 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-8-yl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene is sourced from PubChem (CID 59572275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).