2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide

C20H27N3O3 — CID 91957139

IUPAC2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCC1(CN3CCCC3)CC1)O2
InChIInChI=1S/C20H27N3O3/c1-14-5-6-16-15(11-14)22-18(25)19(2,26-16)17(24)21-12-20(7-8-20)13-23-9-3-4-10-23/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyXOMLPFYLBCRCGR-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.08
Rot. Bonds5

About 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide

2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 91957139) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
PubChem CID91957139
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCC1(CN3CCCC3)CC1)O2
InChIInChI=1S/C20H27N3O3/c1-14-5-6-16-15(11-14)22-18(25)19(2,26-16)17(24)21-12-20(7-8-20)13-23-9-3-4-10-23/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyXOMLPFYLBCRCGR-UHFFFAOYSA-N
XLogP2.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957994
2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957174
N-[(2-chlorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768490
N-butan-2-yl-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768481
N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796502
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
N-[(3-fluorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686412
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796164
2,6-dimethyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769872
N-[3-[(1,5-dimethylpyrazole-3-carbonyl)amino]propyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796184
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91957479

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide (CID 91957139) is 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCC1(CN3CCCC3)CC1)O2.
What is the InChIKey of 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is XOMLPFYLBCRCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-5-6-16-15(11-14)22-18(25)19(2,26-16)17(24)21-12-20(7-8-20)13-23-9-3-4-10-23/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 91957139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).