(17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one

C24H24FN5O2 — CID 171529528

IUPAC(17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one
SMILESCC/N=C1C(=C(/C)N)/C(=O)C2=C(NCC=C2)c2ccc(F)cc2COc2cc/1cnc2N
InChIInChI=1S/C24H24FN5O2/c1-3-28-21-14-10-19(24(27)30-11-14)32-12-15-9-16(25)6-7-17(15)22-18(5-4-8-29-22)23(31)20(21)13(2)26/h4-7,9-11,29H,3,8,12,26H2,1-2H3,(H2,27,30)/b20-13+,28-21+
InChIKeyYFPWPMVFILTHSP-CHLCIXFPSA-N
MW433.49 g/mol
LogP2.88
Rot. Bonds1

About (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one

(17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one (PubChem CID 171529528) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one.

Molecular Properties

Compound Name(17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one
PubChem CID171529528
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one
SMILESCC/N=C1C(=C(/C)N)/C(=O)C2=C(NCC=C2)c2ccc(F)cc2COc2cc/1cnc2N
InChIInChI=1S/C24H24FN5O2/c1-3-28-21-14-10-19(24(27)30-11-14)32-12-15-9-16(25)6-7-17(15)22-18(5-4-8-29-22)23(31)20(21)13(2)26/h4-7,9-11,29H,3,8,12,26H2,1-2H3,(H2,27,30)/b20-13+,28-21+
InChIKeyYFPWPMVFILTHSP-CHLCIXFPSA-N
XLogP2.88
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one?
The IUPAC name of (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one (CID 171529528) is (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one.
What is the SMILES notation for (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one?
The canonical SMILES for (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one is CC/N=C1C(=C(/C)N)/C(=O)C2=C(NCC=C2)c2ccc(F)cc2COc2cc/1cnc2N.
What is the InChIKey of (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one?
The InChIKey is YFPWPMVFILTHSP-CHLCIXFPSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-3-28-21-14-10-19(24(27)30-11-14)32-12-15-9-16(25)6-7-17(15)22-18(5-4-8-29-22)23(31)20(21)13(2)26/h4-7,9-11,29H,3,8,12,26H2,1-2H3,(H2,27,30)/b20-13+,28-21+.
What are the key properties of (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one?
(17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one has a molecular weight of 433.49 g/mol, XLogP of 2.88, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),13,19(23),20-octaen-16-one is sourced from PubChem (CID 171529528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).