[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate

C26H31ClFN7O3 — CID 176959097

IUPAC[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate
SMILES[H]/N=C(Cl)/C1=C(\NCC)c2cnc(NCOC(=O)CN)c(c2)OC(C)c2cc(F)ccc2/C(N)=C(/C=N/C)C1
InChIInChI=1S/C26H31ClFN7O3/c1-4-33-24-16-8-21(26(34-12-16)35-13-37-22(36)10-29)38-14(2)19-9-17(28)5-6-18(19)23(30)15(11-32-3)7-20(24)25(27)31/h5-6,8-9,11-12,14,31,33H,4,7,10,13,29-30H2,1-3H3,(H,34,35)/b23-15-,24-20-,31-25-,32-11+
InChIKeyOYFUNUJOJDONBP-ADTNIUBESA-N
MW544.03 g/mol
LogP3.54
Rot. Bonds8

About [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate

[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate (PubChem CID 176959097) has the molecular formula C26H31ClFN7O3 and a molecular weight of 544.03 g/mol. Its IUPAC name is [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate.

Molecular Properties

Compound Name[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate
PubChem CID176959097
Molecular FormulaC26H31ClFN7O3
Molecular Weight544.03 g/mol
Exact Mass543.22
IUPAC Name[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate
SMILES[H]/N=C(Cl)/C1=C(\NCC)c2cnc(NCOC(=O)CN)c(c2)OC(C)c2cc(F)ccc2/C(N)=C(/C=N/C)C1
InChIInChI=1S/C26H31ClFN7O3/c1-4-33-24-16-8-21(26(34-12-16)35-13-37-22(36)10-29)38-14(2)19-9-17(28)5-6-18(19)23(30)15(11-32-3)7-20(24)25(27)31/h5-6,8-9,11-12,14,31,33H,4,7,10,13,29-30H2,1-3H3,(H,34,35)/b23-15-,24-20-,31-25-,32-11+
InChIKeyOYFUNUJOJDONBP-ADTNIUBESA-N
XLogP3.54
TPSA160.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate?
The IUPAC name of [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate (CID 176959097) is [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate.
What is the SMILES notation for [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate?
The canonical SMILES for [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate is [H]/N=C(Cl)/C1=C(\NCC)c2cnc(NCOC(=O)CN)c(c2)OC(C)c2cc(F)ccc2/C(N)=C(/C=N/C)C1.
What is the InChIKey of [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate?
The InChIKey is OYFUNUJOJDONBP-ADTNIUBESA-N. The full InChI is InChI=1S/C26H31ClFN7O3/c1-4-33-24-16-8-21(26(34-12-16)35-13-37-22(36)10-29)38-14(2)19-9-17(28)5-6-18(19)23(30)15(11-32-3)7-20(24)25(27)31/h5-6,8-9,11-12,14,31,33H,4,7,10,13,29-30H2,1-3H3,(H,34,35)/b23-15-,24-20-,31-25-,32-11+.
What are the key properties of [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate?
[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate has a molecular weight of 544.03 g/mol, XLogP of 3.54, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate is sourced from PubChem (CID 176959097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).