10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C24H18FN3O3 — CID 4534231

IUPAC10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3c(N4CCOCC4)cc(Nc4cccc(F)c4)c1c23
InChIInChI=1S/C24H18FN3O3/c25-14-4-3-5-15(12-14)26-18-13-19(28-8-10-30-11-9-28)22-21-20(18)23(29)16-6-1-2-7-17(16)24(21)31-27-22/h1-7,12-13,26H,8-11H2
InChIKeyJETXAVFKVYQYEF-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.76
Rot. Bonds3

About 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 4534231) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID4534231
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3c(N4CCOCC4)cc(Nc4cccc(F)c4)c1c23
InChIInChI=1S/C24H18FN3O3/c25-14-4-3-5-15(12-14)26-18-13-19(28-8-10-30-11-9-28)22-21-20(18)23(29)16-6-1-2-7-17(16)24(21)31-27-22/h1-7,12-13,26H,8-11H2
InChIKeyJETXAVFKVYQYEF-UHFFFAOYSA-N
XLogP4.76
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 4534231) is 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2ccccc2-c2onc3c(N4CCOCC4)cc(Nc4cccc(F)c4)c1c23.
What is the InChIKey of 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is JETXAVFKVYQYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-14-4-3-5-15(12-14)26-18-13-19(28-8-10-30-11-9-28)22-21-20(18)23(29)16-6-1-2-7-17(16)24(21)31-27-22/h1-7,12-13,26H,8-11H2.
What are the key properties of 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 415.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluoroanilino)-12-morpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 4534231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).