(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H23N3O4 — CID 8947183

IUPAC(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2ccc(N3CCCC3=O)cc2)c2ccccc2O1
InChIInChI=1S/C22H23N3O4/c1-23-22(28)19-14-25(17-5-2-3-6-18(17)29-19)21(27)13-15-8-10-16(11-9-15)24-12-4-7-20(24)26/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyRKDJKRIFVNMKLN-IBGZPJMESA-N
MW393.44 g/mol
LogP1.90
Rot. Bonds4

About (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8947183) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8947183
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)Cc2ccc(N3CCCC3=O)cc2)c2ccccc2O1
InChIInChI=1S/C22H23N3O4/c1-23-22(28)19-14-25(17-5-2-3-6-18(17)29-19)21(27)13-15-8-10-16(11-9-15)24-12-4-7-20(24)26/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyRKDJKRIFVNMKLN-IBGZPJMESA-N
XLogP1.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947068
(2S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945313
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2R)-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40986506
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595132
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 25486754
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8947183) is (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)Cc2ccc(N3CCCC3=O)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RKDJKRIFVNMKLN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O4/c1-23-22(28)19-14-25(17-5-2-3-6-18(17)29-19)21(27)13-15-8-10-16(11-9-15)24-12-4-7-20(24)26/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8947183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).