3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate

C37H34N8O8 — CID 58098467

IUPAC3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate
SMILESN#COc1cccc(NC(=O)OCCCNC(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)NCCCOC(=O)Nc4cccc(N=C=O)c4)ccc2-3)c1
InChIInChI=1S/C37H34N8O8/c38-22-53-31-8-2-7-28(21-31)45-37(50)52-16-4-14-40-35(48)43-30-10-12-33-25(19-30)17-24-18-29(9-11-32(24)33)42-34(47)39-13-3-15-51-36(49)44-27-6-1-5-26(20-27)41-23-46/h1-2,5-12,18-21H,3-4,13-17H2,(H,44,49)(H,45,50)(H2,39,42,47)(H2,40,43,48)
InChIKeyKTSQCRIRLRSQIV-UHFFFAOYSA-N
MW718.73 g/mol
LogP6.61
Rot. Bonds14

About 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate

3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate (PubChem CID 58098467) has the molecular formula C37H34N8O8 and a molecular weight of 718.73 g/mol. Its IUPAC name is 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate.

Molecular Properties

Compound Name3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate
PubChem CID58098467
Molecular FormulaC37H34N8O8
Molecular Weight718.73 g/mol
Exact Mass718.25
IUPAC Name3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate
SMILESN#COc1cccc(NC(=O)OCCCNC(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)NCCCOC(=O)Nc4cccc(N=C=O)c4)ccc2-3)c1
InChIInChI=1S/C37H34N8O8/c38-22-53-31-8-2-7-28(21-31)45-37(50)52-16-4-14-40-35(48)43-30-10-12-33-25(19-30)17-24-18-29(9-11-32(24)33)42-34(47)39-13-3-15-51-36(49)44-27-6-1-5-26(20-27)41-23-46/h1-2,5-12,18-21H,3-4,13-17H2,(H,44,49)(H,45,50)(H2,39,42,47)(H2,40,43,48)
InChIKeyKTSQCRIRLRSQIV-UHFFFAOYSA-N
XLogP6.61
TPSA221.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 56.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate 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 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate?
The IUPAC name of 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate (CID 58098467) is 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate.
What is the SMILES notation for 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate?
The canonical SMILES for 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate is N#COc1cccc(NC(=O)OCCCNC(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)NCCCOC(=O)Nc4cccc(N=C=O)c4)ccc2-3)c1.
What is the InChIKey of 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate?
The InChIKey is KTSQCRIRLRSQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O8/c38-22-53-31-8-2-7-28(21-31)45-37(50)52-16-4-14-40-35(48)43-30-10-12-33-25(19-30)17-24-18-29(9-11-32(24)33)42-34(47)39-13-3-15-51-36(49)44-27-6-1-5-26(20-27)41-23-46/h1-2,5-12,18-21H,3-4,13-17H2,(H,44,49)(H,45,50)(H2,39,42,47)(H2,40,43,48).
What are the key properties of 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate?
3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate has a molecular weight of 718.73 g/mol, XLogP of 6.61, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[(3-isocyanatophenyl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl N-(3-cyanatophenyl)carbamate is sourced from PubChem (CID 58098467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).