9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

C40H46FN3O6 — CID 118162494

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 118162494) has the molecular formula C40H46FN3O6 and a molecular weight of 683.82 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 118162494
• Molecular Formula: C40H46FN3O6
• Molecular Weight: 683.82 g/mol
• Exact Mass: 683.34
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(Cc1cccc(F)n1)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC
• InChI: InChI=1S/C40H46FN3O6/c1-6-47-37(48-7-2)25-44(24-28-13-12-18-36(41)42-28)38(45)35(23-27-19-21-29(22-20-27)50-40(3,4)5)43-39(46)49-26-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34/h8-22,34-35,37H,6-7,23-26H2,1-5H3,(H,43,46)/t35-/m0/s1
• InChIKey: SIBBOIXDNFIYGQ-DHUJRADRSA-N
• XLogP: 7.28
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.82
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 118162494) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is CCOC(CN(Cc1cccc(F)n1)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is SIBBOIXDNFIYGQ-DHUJRADRSA-N. The full InChI is InChI=1S/C40H46FN3O6/c1-6-47-37(48-7-2)25-44(24-28-13-12-18-36(41)42-28)38(45)35(23-27-19-21-29(22-20-27)50-40(3,4)5)43-39(46)49-26-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34/h8-22,34-35,37H,6-7,23-26H2,1-5H3,(H,43,46)/t35-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 683.82 g/mol, XLogP of 7.28, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118162494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).