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

C29H22FN5O2 — CID 3472274

IUPAC10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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(N4CCN(c5ccccn5)CC4)cc(Nc4cccc(F)c4)c1c23
InChIInChI=1S/C29H22FN5O2/c30-18-6-5-7-19(16-18)32-22-17-23(34-12-14-35(15-13-34)24-10-3-4-11-31-24)27-26-25(22)28(36)20-8-1-2-9-21(20)29(26)37-33-27/h1-11,16-17,32H,12-15H2
InChIKeyAFYNLOYZQOVRIK-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.64
Rot. Bonds4

About 10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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-(4-pyridin-2-ylpiperazin-1-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 3472274) has the molecular formula C29H22FN5O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is 10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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-(4-pyridin-2-ylpiperazin-1-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 CID3472274
Molecular FormulaC29H22FN5O2
Molecular Weight491.53 g/mol
Exact Mass491.18
IUPAC Name10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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(N4CCN(c5ccccn5)CC4)cc(Nc4cccc(F)c4)c1c23
InChIInChI=1S/C29H22FN5O2/c30-18-6-5-7-19(16-18)32-22-17-23(34-12-14-35(15-13-34)24-10-3-4-11-31-24)27-26-25(22)28(36)20-8-1-2-9-21(20)29(26)37-33-27/h1-11,16-17,32H,12-15H2
InChIKeyAFYNLOYZQOVRIK-UHFFFAOYSA-N
XLogP5.64
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-pyridin-2-ylpiperazin-1-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-(4-pyridin-2-ylpiperazin-1-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 3472274) is 10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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-(4-pyridin-2-ylpiperazin-1-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-(4-pyridin-2-ylpiperazin-1-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(N4CCN(c5ccccn5)CC4)cc(Nc4cccc(F)c4)c1c23.
What is the InChIKey of 10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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 AFYNLOYZQOVRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O2/c30-18-6-5-7-19(16-18)32-22-17-23(34-12-14-35(15-13-34)24-10-3-4-11-31-24)27-26-25(22)28(36)20-8-1-2-9-21(20)29(26)37-33-27/h1-11,16-17,32H,12-15H2.
What are the key properties of 10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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-(4-pyridin-2-ylpiperazin-1-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 491.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluoroanilino)-12-(4-pyridin-2-ylpiperazin-1-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 3472274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).