N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide

C31H27FN6O4 — CID 155910583

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)Cc3cn[nH]c3-c3ccc(F)cc3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C31H27FN6O4/c1-37(17-23-16-35-36-29(23)20-3-6-24(32)7-4-20)31(40)22-11-19-12-25(13-22)38-10-9-33-30(38)21-5-8-26(41-2)27(14-21)42-18-28(39)34-15-19/h3-14,16H,15,17-18H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyQIILFJZNIRYUCF-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.36
Rot. Bonds5

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide (PubChem CID 155910583) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
PubChem CID155910583
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)Cc3cn[nH]c3-c3ccc(F)cc3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C31H27FN6O4/c1-37(17-23-16-35-36-29(23)20-3-6-24(32)7-4-20)31(40)22-11-19-12-25(13-22)38-10-9-33-30(38)21-5-8-26(41-2)27(14-21)42-18-28(39)34-15-19/h3-14,16H,15,17-18H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyQIILFJZNIRYUCF-UHFFFAOYSA-N
XLogP4.36
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide (CID 155910583) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide is COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)Cc3cn[nH]c3-c3ccc(F)cc3)cc(c1)-n1ccnc1-2.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
The InChIKey is QIILFJZNIRYUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-37(17-23-16-35-36-29(23)20-3-6-24(32)7-4-20)31(40)22-11-19-12-25(13-22)38-10-9-33-30(38)21-5-8-26(41-2)27(14-21)42-18-28(39)34-15-19/h3-14,16H,15,17-18H2,1-2H3,(H,34,39)(H,35,36).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide has a molecular weight of 566.59 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide is sourced from PubChem (CID 155910583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).