10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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

C24H22N4O3 — CID 20868164

IUPAC10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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
SMILESCN1CCN(c2cc(NCc3ccco3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C24H22N4O3/c1-27-8-10-28(11-9-27)19-13-18(25-14-15-5-4-12-30-15)20-21-22(19)26-31-24(21)17-7-3-2-6-16(17)23(20)29/h2-7,12-13,25H,8-11,14H2,1H3
InChIKeyOBAPRJSKURHXID-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.00
Rot. Bonds4

About 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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

10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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 (PubChem CID 20868164) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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.

Molecular Properties

Compound Name10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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
PubChem CID20868164
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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
SMILESCN1CCN(c2cc(NCc3ccco3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C24H22N4O3/c1-27-8-10-28(11-9-27)19-13-18(25-14-15-5-4-12-30-15)20-21-22(19)26-31-24(21)17-7-3-2-6-16(17)23(20)29/h2-7,12-13,25H,8-11,14H2,1H3
InChIKeyOBAPRJSKURHXID-UHFFFAOYSA-N
XLogP4.00
TPSA74.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Piperidyl)-5-[[2-(1-pyrrolidinyl)ethyl]amino]-6H-anthra[1,9-cd]isoxazol-6-one
CID 20867958
3-({3-[4-(Ethoxycarbonyl)piperazino]-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL}amino)propanoic acid
CID 3245701
Methyl 3-[[12-(azepan-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]benzoate
CID 68295193
2-{[3-(4-Methylpiperazino)-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL]amino}ethyl acetate
CID 5308727
5-(Butylamino)-3-(4-cyclohexylpiperazino)-6H-anthra[1,9-CD]isoxazol-6-one
CID 16009232
10-(Furan-2-ylmethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 659413
4-{[3-(3,5-Dimethylpiperidino)-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL]amino}butanoic acid
CID 15995636
3-(4-Cyclohexylpiperazino)-5-[(2-methoxyethyl)amino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 16009258
3-(4-Cyclohexylpiperazino)-5-{[3-(dimethylamino)propyl]amino}-6H-anthra[1,9-CD]isoxazol-6-one
CID 16009259
4-({3-[4-(2-Furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL}amino)butanoic acid
CID 5052536
5-(cyclohexylamino)-3-(diethylamino)-6H-anthra[1,9-cd]isoxazol-6-one
CID 16009236
5-(cyclohexylamino)-3-(isobutylamino)-6H-anthra[1,9-cd]isoxazol-6-one
CID 16009237

Frequently Asked Questions

What is the IUPAC name of 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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?
The IUPAC name of 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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 20868164) is 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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.
What is the SMILES notation for 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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?
The canonical SMILES for 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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 is CN1CCN(c2cc(NCc3ccco3)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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?
The InChIKey is OBAPRJSKURHXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-27-8-10-28(11-9-27)19-13-18(25-14-15-5-4-12-30-15)20-21-22(19)26-31-24(21)17-7-3-2-6-16(17)23(20)29/h2-7,12-13,25H,8-11,14H2,1H3.
What are the key properties of 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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?
10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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 has a molecular weight of 414.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-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 is sourced from PubChem (CID 20868164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).