12-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C29H23N3O2 — CID 46257130

IUPAC12-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccc(C)c(Nc2cc(NCc3ccccc3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C29H23N3O2/c1-17-12-13-18(2)22(14-17)31-23-15-24(30-16-19-8-4-3-5-9-19)27-26-25(23)28(33)20-10-6-7-11-21(20)29(26)34-32-27/h3-15,30-31H,16H2,1-2H3
InChIKeyNTARDEORYJLMAL-UHFFFAOYSA-N
MW445.52 g/mol
LogP7.01
Rot. Bonds5

About 12-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-(benzylamino)-10-(2,5-dimethylanilino)-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 46257130) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 12-(benzylamino)-10-(2,5-dimethylanilino)-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-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID46257130
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name12-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccc(C)c(Nc2cc(NCc3ccccc3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIInChI=1S/C29H23N3O2/c1-17-12-13-18(2)22(14-17)31-23-15-24(30-16-19-8-4-3-5-9-19)27-26-25(23)28(33)20-10-6-7-11-21(20)29(26)34-32-27/h3-15,30-31H,16H2,1-2H3
InChIKeyNTARDEORYJLMAL-UHFFFAOYSA-N
XLogP7.01
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 12-(benzylamino)-10-(2,5-dimethylanilino)-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-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 46257130) is 12-(benzylamino)-10-(2,5-dimethylanilino)-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-(benzylamino)-10-(2,5-dimethylanilino)-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-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is Cc1ccc(C)c(Nc2cc(NCc3ccccc3)c3noc4c3c2C(=O)c2ccccc2-4)c1.
What is the InChIKey of 12-(benzylamino)-10-(2,5-dimethylanilino)-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 NTARDEORYJLMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-17-12-13-18(2)22(14-17)31-23-15-24(30-16-19-8-4-3-5-9-19)27-26-25(23)28(33)20-10-6-7-11-21(20)29(26)34-32-27/h3-15,30-31H,16H2,1-2H3.
What are the key properties of 12-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-(benzylamino)-10-(2,5-dimethylanilino)-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 445.52 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzylamino)-10-(2,5-dimethylanilino)-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 46257130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).