(3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H27FN2O4 — CID 10287944

IUPAC(3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2CCN(C2)C1)c1ccc2c(c1)O[C@@H](COCc1ccc(F)cc1)CO2
InChIInChI=1S/C24H27FN2O4/c25-19-4-1-16(2-5-19)13-29-14-21-15-30-22-6-3-18(10-23(22)31-21)24(28)26-20-9-17-7-8-27(11-17)12-20/h1-6,10,17,20-21H,7-9,11-15H2,(H,26,28)/t17-,20-,21-/m0/s1
InChIKeyFFNVXODOPGKNEJ-YYWHXJBOSA-N
MW426.49 g/mol
LogP3.01
Rot. Bonds6

About (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

(3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 10287944) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID10287944
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name(3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2CCN(C2)C1)c1ccc2c(c1)O[C@@H](COCc1ccc(F)cc1)CO2
InChIInChI=1S/C24H27FN2O4/c25-19-4-1-16(2-5-19)13-29-14-21-15-30-22-6-3-18(10-23(22)31-21)24(28)26-20-9-17-7-8-27(11-17)12-20/h1-6,10,17,20-21H,7-9,11-15H2,(H,26,28)/t17-,20-,21-/m0/s1
InChIKeyFFNVXODOPGKNEJ-YYWHXJBOSA-N
XLogP3.01
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 10287944) is (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N[C@H]1C[C@@H]2CCN(C2)C1)c1ccc2c(c1)O[C@@H](COCc1ccc(F)cc1)CO2.
What is the InChIKey of (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FFNVXODOPGKNEJ-YYWHXJBOSA-N. The full InChI is InChI=1S/C24H27FN2O4/c25-19-4-1-16(2-5-19)13-29-14-21-15-30-22-6-3-18(10-23(22)31-21)24(28)26-20-9-17-7-8-27(11-17)12-20/h1-6,10,17,20-21H,7-9,11-15H2,(H,26,28)/t17-,20-,21-/m0/s1.
What are the key properties of (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
(3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-[(4-fluorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 10287944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).