N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H21N3O4 — CID 71695129

IUPACN-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1
InChIInChI=1S/C23H21N3O4/c27-22(26-21-12-6-7-13-24-21)17(14-16-8-2-1-3-9-16)25-23(28)20-15-29-18-10-4-5-11-19(18)30-20/h1-13,17,20H,14-15H2,(H,25,28)(H,24,26,27)/t17-,20?/m1/s1
InChIKeyGKSBHTARXJAMEM-DIAVIDTQSA-N
MW403.44 g/mol
LogP2.59
Rot. Bonds6

About N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 71695129) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID71695129
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC NameN-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1
InChIInChI=1S/C23H21N3O4/c27-22(26-21-12-6-7-13-24-21)17(14-16-8-2-1-3-9-16)25-23(28)20-15-29-18-10-4-5-11-19(18)30-20/h1-13,17,20H,14-15H2,(H,25,28)(H,24,26,27)/t17-,20?/m1/s1
InChIKeyGKSBHTARXJAMEM-DIAVIDTQSA-N
XLogP2.59
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29131744
(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29139180
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 108797614
(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
CID 98506860
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55332219
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-2-ylacetamide
CID 969642
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549
1-(benzenesulfonyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 73259521
(3R)-N-(2-benzylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2408250
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192819

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 71695129) is N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1.
What is the InChIKey of N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GKSBHTARXJAMEM-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-22(26-21-12-6-7-13-24-21)17(14-16-8-2-1-3-9-16)25-23(28)20-15-29-18-10-4-5-11-19(18)30-20/h1-13,17,20H,14-15H2,(H,25,28)(H,24,26,27)/t17-,20?/m1/s1.
What are the key properties of N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 71695129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).