N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide

C39H41FN4O4 — CID 123746763

IUPACN,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(-c3cc(F)cc(OC(C)C)c3)cc1C(=O)N1Cc3ccccc3CC1C#CO2
InChIInChI=1S/C39H41FN4O4/c1-5-7-16-42(17-8-6-2)39(46)35-24-37-44(41-35)36-14-13-28(30-19-31(40)23-33(21-30)48-26(3)4)22-34(36)38(45)43-25-29-12-10-9-11-27(29)20-32(43)15-18-47-37/h9-14,19,21-24,26,32H,5-8,16-17,20,25H2,1-4H3
InChIKeyCMHTUIFNGVCEHR-UHFFFAOYSA-N
MW648.78 g/mol
LogP7.43
Rot. Bonds10

About N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide

N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide (PubChem CID 123746763) has the molecular formula C39H41FN4O4 and a molecular weight of 648.78 g/mol. Its IUPAC name is N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide
PubChem CID123746763
Molecular FormulaC39H41FN4O4
Molecular Weight648.78 g/mol
Exact Mass648.31
IUPAC NameN,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(-c3cc(F)cc(OC(C)C)c3)cc1C(=O)N1Cc3ccccc3CC1C#CO2
InChIInChI=1S/C39H41FN4O4/c1-5-7-16-42(17-8-6-2)39(46)35-24-37-44(41-35)36-14-13-28(30-19-31(40)23-33(21-30)48-26(3)4)22-34(36)38(45)43-25-29-12-10-9-11-27(29)20-32(43)15-18-47-37/h9-14,19,21-24,26,32H,5-8,16-17,20,25H2,1-4H3
InChIKeyCMHTUIFNGVCEHR-UHFFFAOYSA-N
XLogP7.43
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide?
The IUPAC name of N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide (CID 123746763) is N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide.
What is the SMILES notation for N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide?
The canonical SMILES for N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide is CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(-c3cc(F)cc(OC(C)C)c3)cc1C(=O)N1Cc3ccccc3CC1C#CO2.
What is the InChIKey of N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide?
The InChIKey is CMHTUIFNGVCEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4O4/c1-5-7-16-42(17-8-6-2)39(46)35-24-37-44(41-35)36-14-13-28(30-19-31(40)23-33(21-30)48-26(3)4)22-34(36)38(45)43-25-29-12-10-9-11-27(29)20-32(43)15-18-47-37/h9-14,19,21-24,26,32H,5-8,16-17,20,25H2,1-4H3.
What are the key properties of N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide?
N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide has a molecular weight of 648.78 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-(3-fluoro-5-propan-2-yloxyphenyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaen-15-yne-11-carboxamide is sourced from PubChem (CID 123746763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).