15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

C25H19FN2O3 — CID 72708067

IUPAC15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESNc1c2c(nc3c1C(c1cccc(F)c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIInChI=1S/C25H19FN2O3/c26-14-7-5-6-13(12-14)19-20-22(27)15-8-1-3-10-17(15)28-24(20)31-23-16-9-2-4-11-18(16)30-25(29)21(19)23/h2,4-7,9,11-12,19H,1,3,8,10H2,(H2,27,28)
InChIKeyJSMOJRVVJOBNCY-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.07
Rot. Bonds1

About 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (PubChem CID 72708067) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.

Molecular Properties

Compound Name15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
PubChem CID72708067
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESNc1c2c(nc3c1C(c1cccc(F)c1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIInChI=1S/C25H19FN2O3/c26-14-7-5-6-13(12-14)19-20-22(27)15-8-1-3-10-17(15)28-24(20)31-23-16-9-2-4-11-18(16)30-25(29)21(19)23/h2,4-7,9,11-12,19H,1,3,8,10H2,(H2,27,28)
InChIKeyJSMOJRVVJOBNCY-UHFFFAOYSA-N
XLogP5.07
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The IUPAC name of 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (CID 72708067) is 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.
What is the SMILES notation for 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The canonical SMILES for 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is Nc1c2c(nc3c1C(c1cccc(F)c1)c1c(c4ccccc4oc1=O)O3)CCCC2.
What is the InChIKey of 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The InChIKey is JSMOJRVVJOBNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c26-14-7-5-6-13(12-14)19-20-22(27)15-8-1-3-10-17(15)28-24(20)31-23-16-9-2-4-11-18(16)30-25(29)21(19)23/h2,4-7,9,11-12,19H,1,3,8,10H2,(H2,27,28).
What are the key properties of 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one has a molecular weight of 414.44 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is sourced from PubChem (CID 72708067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).