N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

C31H34FN3O7 — CID 1142451

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C31H34FN3O7/c32-23-6-4-22(5-7-23)29(30(36)33-17-24-2-1-13-39-24)35(18-21-3-9-26-28(16-21)41-20-40-26)31(37)27-10-8-25(42-27)19-34-11-14-38-15-12-34/h3-10,16,24,29H,1-2,11-15,17-20H2,(H,33,36)/t24-,29+/m1/s1
InChIKeyYXABAMBZBVYCIF-GIGWZHCTSA-N
MW579.63 g/mol
LogP3.66
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (PubChem CID 1142451) has the molecular formula C31H34FN3O7 and a molecular weight of 579.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
PubChem CID1142451
Molecular FormulaC31H34FN3O7
Molecular Weight579.63 g/mol
Exact Mass579.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C31H34FN3O7/c32-23-6-4-22(5-7-23)29(30(36)33-17-24-2-1-13-39-24)35(18-21-3-9-26-28(16-21)41-20-40-26)31(37)27-10-8-25(42-27)19-34-11-14-38-15-12-34/h3-10,16,24,29H,1-2,11-15,17-20H2,(H,33,36)/t24-,29+/m1/s1
InChIKeyYXABAMBZBVYCIF-GIGWZHCTSA-N
XLogP3.66
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142293
N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142427
N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(3-methylphenyl)-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 3174552
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 3666354
N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315585
N-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315590
N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 92534133
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(oxolan-2-ylmethyl)oxamide
CID 16812792
4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089859
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133238029
N-(1-benzylpiperidin-4-yl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 3867005
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide (CID 1142451) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CN2CCOCC2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is YXABAMBZBVYCIF-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H34FN3O7/c32-23-6-4-22(5-7-23)29(30(36)33-17-24-2-1-13-39-24)35(18-21-3-9-26-28(16-21)41-20-40-26)31(37)27-10-8-25(42-27)19-34-11-14-38-15-12-34/h3-10,16,24,29H,1-2,11-15,17-20H2,(H,33,36)/t24-,29+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 1142451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).