9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

C45H53N3O7 — CID 4658683

About 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (PubChem CID 4658683) has the molecular formula C45H53N3O7 and a molecular weight of 747.93 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• PubChem CID: 4658683
• Molecular Formula: C45H53N3O7
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.39
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
• SMILES: O=C(NC1CCC=CCC(CC(=O)N2Cc3ccccc3CC2CO)C(=O)NC(CC2CCCCC2)COC1=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C45H53N3O7/c49-27-35-24-31-15-7-8-17-33(31)26-48(35)42(50)25-32-16-5-2-6-22-41(44(52)54-28-34(46-43(32)51)23-30-13-3-1-4-14-30)47-45(53)55-29-40-38-20-11-9-18-36(38)37-19-10-12-21-39(37)40/h2,5,7-12,15,17-21,30,32,34-35,40-41,49H,1,3-4,6,13-14,16,22-29H2,(H,46,51)(H,47,53)
• InChIKey: LKQUCDPEZCUPMN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate (CID 4658683) is 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is O=C(NC1CCC=CCC(CC(=O)N2Cc3ccccc3CC2CO)C(=O)NC(CC2CCCCC2)COC1=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

The InChIKey is LKQUCDPEZCUPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N3O7/c49-27-35-24-31-15-7-8-17-33(31)26-48(35)42(50)25-32-16-5-2-6-22-41(44(52)54-28-34(46-43(32)51)23-30-13-3-1-4-14-30)47-45(53)55-29-40-38-20-11-9-18-36(38)37-19-10-12-21-39(37)40/h2,5,7-12,15,17-21,30,32,34-35,40-41,49H,1,3-4,6,13-14,16,22-29H2,(H,46,51)(H,47,53).

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate?

9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate has a molecular weight of 747.93 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate is sourced from PubChem (CID 4658683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).