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

C21H19N3O3 — CID 133178315

IUPACN-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESN#CC1(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)CC1
InChIInChI=1S/C21H19N3O3/c22-14-21(10-11-21)20(26)24-13-18(27-17-9-5-4-8-16(17)24)19(25)23-12-15-6-2-1-3-7-15/h1-9,18H,10-13H2,(H,23,25)
InChIKeyMPJVBGZSBHBKFB-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.40
Rot. Bonds4

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

N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133178315) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133178315
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESN#CC1(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)CC1
InChIInChI=1S/C21H19N3O3/c22-14-21(10-11-21)20(26)24-13-18(27-17-9-5-4-8-16(17)24)19(25)23-12-15-6-2-1-3-7-15/h1-9,18H,10-13H2,(H,23,25)
InChIKeyMPJVBGZSBHBKFB-UHFFFAOYSA-N
XLogP2.40
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(1-cyanocyclopropanecarbonyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789213
N-benzyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239456
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061914
(2S)-N-benzyl-4-[(3R)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100777334
(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061905
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239344
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260877
(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255
(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100765137
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 22107866

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133178315) is N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is N#CC1(C(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)CC1.
What is the InChIKey of N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MPJVBGZSBHBKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-14-21(10-11-21)20(26)24-13-18(27-17-9-5-4-8-16(17)24)19(25)23-12-15-6-2-1-3-7-15/h1-9,18H,10-13H2,(H,23,25).
What are the key properties of N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1-cyanocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133178315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).