3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

C24H21N3O4 — CID 71653878

IUPAC3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
SMILESCOc1ccccc1-c1nc2cc3c4c(cccc4c2o1)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C24H21N3O4/c1-26(2)11-12-27-23(28)16-9-6-8-15-20(16)17(24(27)29)13-18-21(15)31-22(25-18)14-7-4-5-10-19(14)30-3/h4-10,13H,11-12H2,1-3H3
InChIKeyLFFQVFYTPSBIOI-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.81
Rot. Bonds5

About 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (PubChem CID 71653878) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
PubChem CID71653878
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
SMILESCOc1ccccc1-c1nc2cc3c4c(cccc4c2o1)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C24H21N3O4/c1-26(2)11-12-27-23(28)16-9-6-8-15-20(16)17(24(27)29)13-18-21(15)31-22(25-18)14-7-4-5-10-19(14)30-3/h4-10,13H,11-12H2,1-3H3
InChIKeyLFFQVFYTPSBIOI-UHFFFAOYSA-N
XLogP3.81
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione with MolForge

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Related Compounds

US11572366, Example 11
CID 129138000
H-Dmt-Tic-NH-CH2-Boa
CID 44451689
5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 57601592
3-methoxy-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 2263244
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-1-naphthamide
CID 15991130
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzooxazol-6-yl)-ethyl]-amine
CID 10499020
6-(6-Methoxy-2-methyl-1,3-benzoxazol-7-yl)-1-[(3-phenylphenyl)methyl]piperidin-2-one
CID 69082926
US11572366, Example 32
CID 129137926
US11572366, Example 26
CID 129137933
US11572366, Example 28
CID 129137963
2(1H)-Pyridinone, 5-ethyl-6-methyl-3-((naphth(2,3-d)oxazol-2-ylmethyl)amino)-
CID 454396
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 15991081

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (CID 71653878) is 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is COc1ccccc1-c1nc2cc3c4c(cccc4c2o1)C(=O)N(CCN(C)C)C3=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The InChIKey is LFFQVFYTPSBIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-26(2)11-12-27-23(28)16-9-6-8-15-20(16)17(24(27)29)13-18-21(15)31-22(25-18)14-7-4-5-10-19(14)30-3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione has a molecular weight of 415.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is sourced from PubChem (CID 71653878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).