12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C23H19N3O3 — CID 134148693

IUPAC12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1ccc(Nc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C23H19N3O3/c1-26(2)18-12-17(24-13-8-10-14(28-3)11-9-13)19-20-21(18)25-29-23(20)16-7-5-4-6-15(16)22(19)27/h4-12,24H,1-3H3
InChIKeyDHOYOCQSNGBXIS-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.86
Rot. Bonds4

About 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 134148693) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID134148693
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1ccc(Nc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C23H19N3O3/c1-26(2)18-12-17(24-13-8-10-14(28-3)11-9-13)19-20-21(18)25-29-23(20)16-7-5-4-6-15(16)22(19)27/h4-12,24H,1-3H3
InChIKeyDHOYOCQSNGBXIS-UHFFFAOYSA-N
XLogP4.86
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Related Compounds

10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 171785314
12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 101061338
10-(4-ethoxyanilino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 4205678
10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3640329
12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3665712
10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868016
10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 171785311
4-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
CID 3676141
10-(4-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3647738
3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid
CID 126562894
12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 118282787
methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
CID 46504393

Frequently Asked Questions

What is the IUPAC name of 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 134148693) is 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is COc1ccc(Nc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is DHOYOCQSNGBXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-26(2)18-12-17(24-13-8-10-14(28-3)11-9-13)19-20-21(18)25-29-23(20)16-7-5-4-6-15(16)22(19)27/h4-12,24H,1-3H3.
What are the key properties of 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 385.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 134148693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).