26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one

C28H26FN5O3 — CID 169252589

IUPAC26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCOc1cccc(c1)Nc1cnccc1-2
InChIInChI=1S/C28H26FN5O3/c1-36-27-20(29)8-3-9-21(27)33-26-23-24-16(14-31-28(23)35)5-4-12-37-18-7-2-6-17(13-18)32-22-15-30-11-10-19(22)25(26)34-24/h2-3,6-11,13,15-16,32-34H,4-5,12,14H2,1H3,(H,31,35)
InChIKeyFUNKVKRDBDRYBP-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.71
Rot. Bonds3

About 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one

26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one (PubChem CID 169252589) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one.

Molecular Properties

Compound Name26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
PubChem CID169252589
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCOc1cccc(c1)Nc1cnccc1-2
InChIInChI=1S/C28H26FN5O3/c1-36-27-20(29)8-3-9-21(27)33-26-23-24-16(14-31-28(23)35)5-4-12-37-18-7-2-6-17(13-18)32-22-15-30-11-10-19(22)25(26)34-24/h2-3,6-11,13,15-16,32-34H,4-5,12,14H2,1H3,(H,31,35)
InChIKeyFUNKVKRDBDRYBP-UHFFFAOYSA-N
XLogP5.71
TPSA100.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one?
The IUPAC name of 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one (CID 169252589) is 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one.
What is the SMILES notation for 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one?
The canonical SMILES for 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCCOc1cccc(c1)Nc1cnccc1-2.
What is the InChIKey of 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one?
The InChIKey is FUNKVKRDBDRYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-36-27-20(29)8-3-9-21(27)33-26-23-24-16(14-31-28(23)35)5-4-12-37-18-7-2-6-17(13-18)32-22-15-30-11-10-19(22)25(26)34-24/h2-3,6-11,13,15-16,32-34H,4-5,12,14H2,1H3,(H,31,35).
What are the key properties of 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one?
26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one has a molecular weight of 499.55 g/mol, XLogP of 5.71, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one is sourced from PubChem (CID 169252589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).