9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C43H42FN3O5 — CID 58700720

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)c1cccc(OCCN2CCOCC2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H42FN3O5/c44-33-19-17-32(18-20-33)29-47(34-11-8-12-35(28-34)51-26-23-46-21-24-50-25-22-46)42(48)41(27-31-9-2-1-3-10-31)45-43(49)52-30-40-38-15-6-4-13-36(38)37-14-5-7-16-39(37)40/h1-20,28,40-41H,21-27,29-30H2,(H,45,49)/t41-/m0/s1
InChIKeyJNXMCGGBLFIOAQ-RWYGWLOXSA-N
MW699.82 g/mol
LogP7.22
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 58700720) has the molecular formula C43H42FN3O5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID58700720
Molecular FormulaC43H42FN3O5
Molecular Weight699.82 g/mol
Exact Mass699.31
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)c1cccc(OCCN2CCOCC2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H42FN3O5/c44-33-19-17-32(18-20-33)29-47(34-11-8-12-35(28-34)51-26-23-46-21-24-50-25-22-46)42(48)41(27-31-9-2-1-3-10-31)45-43(49)52-30-40-38-15-6-4-13-36(38)37-14-5-7-16-39(37)40/h1-20,28,40-41H,21-27,29-30H2,(H,45,49)/t41-/m0/s1
InChIKeyJNXMCGGBLFIOAQ-RWYGWLOXSA-N
XLogP7.22
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 58700720) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)c1cccc(OCCN2CCOCC2)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is JNXMCGGBLFIOAQ-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H42FN3O5/c44-33-19-17-32(18-20-33)29-47(34-11-8-12-35(28-34)51-26-23-46-21-24-50-25-22-46)42(48)41(27-31-9-2-1-3-10-31)45-43(49)52-30-40-38-15-6-4-13-36(38)37-14-5-7-16-39(37)40/h1-20,28,40-41H,21-27,29-30H2,(H,45,49)/t41-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 699.82 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58700720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).