10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride

C48H59FN8O5 — CID 161214388

IUPAC10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31.CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.F
InChIInChI=1S/C28H36N4O3.C20H22N4O2.FH/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;/h12-15,18-19,29H,4-11,16-17H2,1-3H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;1H
InChIKeyUWQVZQHCUAVMAU-UHFFFAOYSA-N
MW847.05 g/mol
LogP8.51
Rot. Bonds19

About 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride

10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride (PubChem CID 161214388) has the molecular formula C48H59FN8O5 and a molecular weight of 847.05 g/mol. Its IUPAC name is 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride.

Molecular Properties

Compound Name10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride
PubChem CID161214388
Molecular FormulaC48H59FN8O5
Molecular Weight847.05 g/mol
Exact Mass846.46
IUPAC Name10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31.CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.F
InChIInChI=1S/C28H36N4O3.C20H22N4O2.FH/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;/h12-15,18-19,29H,4-11,16-17H2,1-3H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;1H
InChIKeyUWQVZQHCUAVMAU-UHFFFAOYSA-N
XLogP8.51
TPSA145.81 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.05
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride with MolForge

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Related Compounds

C 1311
CID 132127
5-((2-(Diethylamino)ethyl)amino)-8-hydroxy-1-methyl-6H-imidazo(4,5,1-de)acridin-6-one
CID 132128
5-((2-(dimethylamino)ethyl)amino)-8-hydroxy-6H-imidazo(4,5,1-de)acridin-6-one
CID 371510
5-{[2-(Dimethylamino)ethyl]amino}-8-Methoxy-6h-Imidazo[4,5,1-De]acridin-6-One
CID 11681568
5-((2-(Dimethylamino)ethyl)amino)-8-hydroxy-1-methyl-6H-imidazo(4,5,1-de)acridin-6-one
CID 154479
5-((2-(Diethylamino)ethyl)amino)-10-methoxy-6H-imidazo[4,5,1-de]acridin-6-one
CID 378419
5-((3-Diethylamino)propyl)amino-8-hydroxy-6H-imidazo(4,5,1-de)acridin-6-one
CID 154480
10-[2-(Diethylamino)ethylamino]-5-methoxy-15-methyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 367850
WH2PZ15Ppn
CID 438550
10-[3-(Diethylamino)propylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;hydrochloride
CID 367851
10-[2-(Dimethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;hydrochloride
CID 371509
10-[2-(Dimethylamino)ethylamino]-5-methoxy-15-methyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 15680107

Frequently Asked Questions

What is the IUPAC name of 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride?
The IUPAC name of 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride (CID 161214388) is 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride.
What is the SMILES notation for 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride?
The canonical SMILES for 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride is CCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31.CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.F.
What is the InChIKey of 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride?
The InChIKey is UWQVZQHCUAVMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.C20H22N4O2.FH/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;/h12-15,18-19,29H,4-11,16-17H2,1-3H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;1H.
What are the key properties of 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride?
10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride has a molecular weight of 847.05 g/mol, XLogP of 8.51, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one;[10-[2-(diethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] octanoate;hydrofluoride is sourced from PubChem (CID 161214388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).