(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

C27H24FN5O3 — CID 163292277

IUPAC(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3C/C=C\C(C)Oc1ccc3nccc-2c3n1
InChIInChI=1S/C27H24FN5O3/c1-14-5-3-6-15-13-30-27(34)21-22(15)33-24(25(21)31-19-8-4-7-17(28)26(19)35-2)16-11-12-29-18-9-10-20(36-14)32-23(16)18/h3-5,7-12,14-15,31,33H,6,13H2,1-2H3,(H,30,34)/b5-3-
InChIKeyLDWMKKWCYWEHFM-HYXAFXHYSA-N
MW485.52 g/mol
LogP5.07
Rot. Bonds3

About (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

(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 (PubChem CID 163292277) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163292277
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC Name(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3C/C=C\C(C)Oc1ccc3nccc-2c3n1
InChIInChI=1S/C27H24FN5O3/c1-14-5-3-6-15-13-30-27(34)21-22(15)33-24(25(21)31-19-8-4-7-17(28)26(19)35-2)16-11-12-29-18-9-10-20(36-14)32-23(16)18/h3-5,7-12,14-15,31,33H,6,13H2,1-2H3,(H,30,34)/b5-3-
InChIKeyLDWMKKWCYWEHFM-HYXAFXHYSA-N
XLogP5.07
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
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
(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
24-(3-fluoro-2-methoxyanilino)-8,14-dioxa-5,19,23-triazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(24),2(7),3,5,21-pentaen-20-one
CID 169253243

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3C/C=C\C(C)Oc1ccc3nccc-2c3n1.
What is the InChIKey of (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?
The InChIKey is LDWMKKWCYWEHFM-HYXAFXHYSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-14-5-3-6-15-13-30-27(34)21-22(15)33-24(25(21)31-19-8-4-7-17(28)26(19)35-2)16-11-12-29-18-9-10-20(36-14)32-23(16)18/h3-5,7-12,14-15,31,33H,6,13H2,1-2H3,(H,30,34)/b5-3-.
What are the key properties of (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?
(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 has a molecular weight of 485.52 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163292277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).