N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide

C35H35BF2N4O2 — CID 164577469

IUPACN-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)=[N+]1[B-]2(F)F
InChIInChI=1S/C35H35BF2N4O2/c1-25-22-26(2)41-33(25)23-31-18-17-30(42(31)36(41,37)38)19-20-34(43)39-21-9-3-4-14-35(44)40-24-29-12-6-5-10-27(29)15-16-28-11-7-8-13-32(28)40/h5-8,10-13,17-18,22-23H,3-4,9,14,19-21,24H2,1-2H3,(H,39,43)
InChIKeyWWPMTHJNVKSPDC-UHFFFAOYSA-N
MW592.50 g/mol
LogP6.11
Rot. Bonds9

About N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide

N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide (PubChem CID 164577469) has the molecular formula C35H35BF2N4O2 and a molecular weight of 592.50 g/mol. Its IUPAC name is N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide.

Molecular Properties

Compound NameN-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
PubChem CID164577469
Molecular FormulaC35H35BF2N4O2
Molecular Weight592.50 g/mol
Exact Mass592.28
IUPAC NameN-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)=[N+]1[B-]2(F)F
InChIInChI=1S/C35H35BF2N4O2/c1-25-22-26(2)41-33(25)23-31-18-17-30(42(31)36(41,37)38)19-20-34(43)39-21-9-3-4-14-35(44)40-24-29-12-6-5-10-27(29)15-16-28-11-7-8-13-32(28)40/h5-8,10-13,17-18,22-23H,3-4,9,14,19-21,24H2,1-2H3,(H,39,43)
InChIKeyWWPMTHJNVKSPDC-UHFFFAOYSA-N
XLogP6.11
TPSA57.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
The IUPAC name of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide (CID 164577469) is N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide.
What is the SMILES notation for N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
The canonical SMILES for N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)=[N+]1[B-]2(F)F.
What is the InChIKey of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
The InChIKey is WWPMTHJNVKSPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BF2N4O2/c1-25-22-26(2)41-33(25)23-31-18-17-30(42(31)36(41,37)38)19-20-34(43)39-21-9-3-4-14-35(44)40-24-29-12-6-5-10-27(29)15-16-28-11-7-8-13-32(28)40/h5-8,10-13,17-18,22-23H,3-4,9,14,19-21,24H2,1-2H3,(H,39,43).
What are the key properties of N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide has a molecular weight of 592.50 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide is sourced from PubChem (CID 164577469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).