10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C23H21N3O4 — CID 71826194

IUPAC10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1ccc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2cc(=O)ccc23)cc1OC
InChIInChI=1S/C23H21N3O4/c1-12(2)26-23-16(11-24-26)20(13-5-8-17(28-3)19(9-13)29-4)22-21(25-23)15-7-6-14(27)10-18(15)30-22/h5-12,24H,1-4H3
InChIKeyKZRWFVGMQDKDRS-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.89
Rot. Bonds4

About 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 71826194) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

Compound Name10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID71826194
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1ccc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2cc(=O)ccc23)cc1OC
InChIInChI=1S/C23H21N3O4/c1-12(2)26-23-16(11-24-26)20(13-5-8-17(28-3)19(9-13)29-4)22-21(25-23)15-7-6-14(27)10-18(15)30-22/h5-12,24H,1-4H3
InChIKeyKZRWFVGMQDKDRS-UHFFFAOYSA-N
XLogP4.89
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The IUPAC name of 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 71826194) is 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.
What is the SMILES notation for 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The canonical SMILES for 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is COc1ccc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2cc(=O)ccc23)cc1OC.
What is the InChIKey of 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The InChIKey is KZRWFVGMQDKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-12(2)26-23-16(11-24-26)20(13-5-8-17(28-3)19(9-13)29-4)22-21(25-23)15-7-6-14(27)10-18(15)30-22/h5-12,24H,1-4H3.
What are the key properties of 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 403.44 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 71826194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).