(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide

C23H24FN3O3 — CID 98874891

IUPAC(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C23H24FN3O3/c24-17-6-7-20-16(10-17)11-21(30-20)22(28)25-12-19-14-27(18-8-9-26(19)13-18)23(29)15-4-2-1-3-5-15/h1-7,10,18-19,21H,8-9,11-14H2,(H,25,28)/t18-,19+,21-/m0/s1
InChIKeySGLWRVXHTSJTQM-ZVDOUQERSA-N
MW409.46 g/mol
LogP1.84
Rot. Bonds4

About (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 98874891) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID98874891
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C23H24FN3O3/c24-17-6-7-20-16(10-17)11-21(30-20)22(28)25-12-19-14-27(18-8-9-26(19)13-18)23(29)15-4-2-1-3-5-15/h1-7,10,18-19,21H,8-9,11-14H2,(H,25,28)/t18-,19+,21-/m0/s1
InChIKeySGLWRVXHTSJTQM-ZVDOUQERSA-N
XLogP1.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-benzyl-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 146132730
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 97331270
cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 98886346
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869
5-fluoro-N-[2-[(2-phenylacetyl)amino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 75372981
N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide
CID 167822071
5-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111477277
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
CID 75396196
5-fluoro-N-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111485862
(2S)-5-fluoro-N-[2-methyl-2-[(2R)-oxan-2-yl]propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 96541205
4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 97331275
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide
CID 98874877

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide (CID 98874891) is (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)[C@@H]1Cc2cc(F)ccc2O1.
What is the InChIKey of (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is SGLWRVXHTSJTQM-ZVDOUQERSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-17-6-7-20-16(10-17)11-21(30-20)22(28)25-12-19-14-27(18-8-9-26(19)13-18)23(29)15-4-2-1-3-5-15/h1-7,10,18-19,21H,8-9,11-14H2,(H,25,28)/t18-,19+,21-/m0/s1.
What are the key properties of (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 98874891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).