(11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one

C28H26FN5O4 — CID 163292425

IUPAC(11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
SMILESCOCC1/C=C\CC2CNC(=O)c3c2[nH]c(c3Nc2cccc(F)c2OC)-c2ccnc3ccc(nc23)O1
InChIInChI=1S/C28H26FN5O4/c1-36-14-16-6-3-5-15-13-31-28(35)22-23(15)34-25(26(22)32-20-8-4-7-18(29)27(20)37-2)17-11-12-30-19-9-10-21(38-16)33-24(17)19/h3-4,6-12,15-16,32,34H,5,13-14H2,1-2H3,(H,31,35)/b6-3-
InChIKeyKPOXWKVPNMPMAM-UTCJRWHESA-N
MW515.55 g/mol
LogP4.70
Rot. Bonds5

About (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one

(11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one (PubChem CID 163292425) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one.

Molecular Properties

Compound Name(11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
PubChem CID163292425
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name(11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
SMILESCOCC1/C=C\CC2CNC(=O)c3c2[nH]c(c3Nc2cccc(F)c2OC)-c2ccnc3ccc(nc23)O1
InChIInChI=1S/C28H26FN5O4/c1-36-14-16-6-3-5-15-13-31-28(35)22-23(15)34-25(26(22)32-20-8-4-7-18(29)27(20)37-2)17-11-12-30-19-9-10-21(38-16)33-24(17)19/h3-4,6-12,15-16,32,34H,5,13-14H2,1-2H3,(H,31,35)/b6-3-
InChIKeyKPOXWKVPNMPMAM-UTCJRWHESA-N
XLogP4.70
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one with MolForge

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Related Compounds

(11Z)-24-(3-fluoro-2-methoxyanilino)-13-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
CID 163292277
(10E)-23-(3-fluoro-2-methoxyanilino)-13-oxa-3,7,18,22-tetrazapentacyclo[12.6.2.12,5.04,9.017,21]tricosa-1(21),2(23),4,10,14(22),15,17,19-octaen-6-one
CID 163292491
(7S)-2-(6-ethoxy-1,5-naphthyridin-4-yl)-3-(3-fluoro-2-methoxyanilino)-7-(fluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398625
(13S)-24-(3-fluoro-2-methylanilino)-13-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 167064061
(9R,13R)-24-(3-fluoro-2-methylanilino)-13-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 163292453
(9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 163292373
3-(3-fluoro-2-methoxyanilino)-2-[6-(2-methoxyethoxy)-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398721
3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398654
(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398606
CID 169253259
CID 169253259
(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
CID 169252741
23-(3-fluoro-2-methoxyanilino)-8,13-dioxa-5,18,22-triazatetracyclo[18.2.1.02,7.016,21]tricosa-1(23),2(7),3,5,20-pentaen-19-one
CID 169253096

Frequently Asked Questions

What is the IUPAC name of (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The IUPAC name of (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one (CID 163292425) is (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one.
What is the SMILES notation for (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The canonical SMILES for (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one is COCC1/C=C\CC2CNC(=O)c3c2[nH]c(c3Nc2cccc(F)c2OC)-c2ccnc3ccc(nc23)O1.
What is the InChIKey of (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
The InChIKey is KPOXWKVPNMPMAM-UTCJRWHESA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-36-14-16-6-3-5-15-13-31-28(35)22-23(15)34-25(26(22)32-20-8-4-7-18(29)27(20)37-2)17-11-12-30-19-9-10-21(38-16)33-24(17)19/h3-4,6-12,15-16,32,34H,5,13-14H2,1-2H3,(H,31,35)/b6-3-.
What are the key properties of (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one?
(11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one has a molecular weight of 515.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one is sourced from PubChem (CID 163292425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).