(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

C25H20FN5O3 — CID 163292491

IUPAC(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3/C=C\COc1ccc3nccc-2c3n1
InChIInChI=1S/C25H20FN5O3/c1-33-24-15(26)5-2-6-17(24)29-23-19-20-13(12-28-25(19)32)4-3-11-34-18-8-7-16-21(30-18)14(9-10-27-16)22(23)31-20/h2-10,13,29,31H,11-12H2,1H3,(H,28,32)/b4-3-
InChIKeyAXMWHOSODPMJGM-ARJAWSKDSA-N
MW457.47 g/mol
LogP4.29
Rot. Bonds3

About (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

(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 (PubChem CID 163292491) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163292491
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name(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
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3/C=C\COc1ccc3nccc-2c3n1
InChIInChI=1S/C25H20FN5O3/c1-33-24-15(26)5-2-6-17(24)29-23-19-20-13(12-28-25(19)32)4-3-11-34-18-8-7-16-21(30-18)14(9-10-27-16)22(23)31-20/h2-10,13,29,31H,11-12H2,1H3,(H,28,32)/b4-3-
InChIKeyAXMWHOSODPMJGM-ARJAWSKDSA-N
XLogP4.29
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
(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
(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
(2R,5S)-9-(3-fluoro-2-methylanilino)-10-(6-methoxy-1,5-naphthyridin-4-yl)-6,11-diazatricyclo[6.3.0.02,5]undeca-1(8),9-dien-7-one
CID 171398610
CID 169253259
CID 169253259
3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 169253039

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3/C=C\COc1ccc3nccc-2c3n1.
What is the InChIKey of (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?
The InChIKey is AXMWHOSODPMJGM-ARJAWSKDSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-33-24-15(26)5-2-6-17(24)29-23-19-20-13(12-28-25(19)32)4-3-11-34-18-8-7-16-21(30-18)14(9-10-27-16)22(23)31-20/h2-10,13,29,31H,11-12H2,1H3,(H,28,32)/b4-3-.
What are the key properties of (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?
(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 has a molecular weight of 457.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163292491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).