(3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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

C25H26FN5O2 — CID 171529465

IUPAC(3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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)cc2[C@@H](C)Oc2cc/1cnc2N
InChIInChI=1S/C25H26FN5O2/c1-4-29-22-15-10-20(25(28)31-12-15)33-14(3)19-11-16(26)7-8-17(19)23-18(6-5-9-30-23)24(32)21(22)13(2)27/h5-8,10-12,14,30H,4,9,27H2,1-3H3,(H2,28,31)/b21-13+,29-22+/t14-/m1/s1
InChIKeyNNUOPSIARXZMGM-DPXOONKKSA-N
MW447.51 g/mol
LogP3.44
Rot. Bonds1

About (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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

(3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 171529465) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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(3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 CID171529465
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name(3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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)cc2[C@@H](C)Oc2cc/1cnc2N
InChIInChI=1S/C25H26FN5O2/c1-4-29-22-15-10-20(25(28)31-12-15)33-14(3)19-11-16(26)7-8-17(19)23-18(6-5-9-30-23)24(32)21(22)13(2)27/h5-8,10-12,14,30H,4,9,27H2,1-3H3,(H2,28,31)/b21-13+,29-22+/t14-/m1/s1
InChIKeyNNUOPSIARXZMGM-DPXOONKKSA-N
XLogP3.44
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 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

(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
(19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one
CID 170792007
23-amino-17-fluoro-5-methyl-7-oxo-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),3,8(13),9,14(19),15,17,22,24-decaene-3-carbonitrile;ethane
CID 171529358
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166560148
(8Z)-5-chloro-3-ethyl-13-fluoro-16-methyl-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaene-9,19-diamine
CID 176959074
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 164718774
4-(amino-methylidene-oxo-λ6-sulfanyl)-15-fluoro-18-methyl-8,11,19-trioxa-22-azatetracyclo[18.3.1.02,7.012,17]tetracosa-1(24),2(7),3,5,12(17),13,15,20,22-nonaen-21-amine
CID 123345031
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-10-thia-3,4,9,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 166560260
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
CID 164719141
(3R,17Z)-17-(aminomethyl)-18-N-ethyl-6-fluoro-3-methyl-2-oxa-11,21-diazatetracyclo[17.3.1.04,9.010,15]tricosa-1(22),4(9),5,7,10(15),11,13,17,19(23),20-decaene-18,22-diamine
CID 166837788
19-amino-8-ethyl-13-fluoro-4,16-dimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 123474735
(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074355

Frequently Asked Questions

What is the IUPAC name of (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 171529465) is (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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)cc2[C@@H](C)Oc2cc/1cnc2N.
What is the InChIKey of (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 NNUOPSIARXZMGM-DPXOONKKSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-4-29-22-15-10-20(25(28)31-12-15)33-14(3)19-11-16(26)7-8-17(19)23-18(6-5-9-30-23)24(32)21(22)13(2)27/h5-8,10-12,14,30H,4,9,27H2,1-3H3,(H2,28,31)/b21-13+,29-22+/t14-/m1/s1.
What are the key properties of (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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?
(3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 447.51 g/mol, XLogP of 3.44, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,17E)-22-amino-17-(1-aminoethylidene)-18-ethylimino-6-fluoro-3-methyl-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 171529465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).