(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H21N3O3 — CID 100789213

IUPAC(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESN#CC1(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1
InChIInChI=1S/C22H21N3O3/c23-15-22(11-12-22)21(27)25-14-19(28-18-9-5-4-8-17(18)25)20(26)24-13-10-16-6-2-1-3-7-16/h1-9,19H,10-14H2,(H,24,26)/t19-/m1/s1
InChIKeyLHNBWSSUPIBRCQ-LJQANCHMSA-N
MW375.43 g/mol
LogP2.44
Rot. Bonds5

About (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100789213) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100789213
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESN#CC1(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1
InChIInChI=1S/C22H21N3O3/c23-15-22(11-12-22)21(27)25-14-19(28-18-9-5-4-8-17(18)25)20(26)24-13-10-16-6-2-1-3-7-16/h1-9,19H,10-14H2,(H,24,26)/t19-/m1/s1
InChIKeyLHNBWSSUPIBRCQ-LJQANCHMSA-N
XLogP2.44
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178315
4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239476
(2R)-4-[(3S)-1-benzylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063336
(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789286
4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159382
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
(2S)-4-[3-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100786086
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
(2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100769334
(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063320
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100789213) is (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is N#CC1(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1.
What is the InChIKey of (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LHNBWSSUPIBRCQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N3O3/c23-15-22(11-12-22)21(27)25-14-19(28-18-9-5-4-8-17(18)25)20(26)24-13-10-16-6-2-1-3-7-16/h1-9,19H,10-14H2,(H,24,26)/t19-/m1/s1.
What are the key properties of (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100789213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).