(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide

C23H22N4O4 — CID 128966138

IUPAC(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(-c4ccccc4)c3)cc21
InChIInChI=1S/C23H22N4O4/c1-26-19-11-16(7-8-20(19)31-14-21(26)28)25-23(29)18-9-10-30-22(18)15-12-24-27(13-15)17-5-3-2-4-6-17/h2-8,11-13,18,22H,9-10,14H2,1H3,(H,25,29)/t18-,22+/m0/s1
InChIKeyNFTOCOYLQGSNLV-PGRDOPGGSA-N
MW418.45 g/mol
LogP2.94
Rot. Bonds4

About (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide

(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide (PubChem CID 128966138) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
PubChem CID128966138
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(-c4ccccc4)c3)cc21
InChIInChI=1S/C23H22N4O4/c1-26-19-11-16(7-8-20(19)31-14-21(26)28)25-23(29)18-9-10-30-22(18)15-12-24-27(13-15)17-5-3-2-4-6-17/h2-8,11-13,18,22H,9-10,14H2,1H3,(H,25,29)/t18-,22+/m0/s1
InChIKeyNFTOCOYLQGSNLV-PGRDOPGGSA-N
XLogP2.94
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-N-(1-methyl-6-oxo-3-pyridinyl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
CID 128966167
(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide
CID 128973997
(2S,3S)-N-(4-methyl-1,3-thiazol-2-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
CID 128967401
(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
CID 97436409
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080
(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 136585527
(2S,3S)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
CID 128966174
(2R,3R)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide
CID 166324211
(2S,3S)-2-(1-methylpyrazol-4-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)oxolane-3-carboxamide
CID 128992514
(2S,3S)-N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide
CID 129323627
4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one
CID 133328533
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 110778347

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide (CID 128966138) is (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide is CN1C(=O)COc2ccc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(-c4ccccc4)c3)cc21.
What is the InChIKey of (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide?
The InChIKey is NFTOCOYLQGSNLV-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-19-11-16(7-8-20(19)31-14-21(26)28)25-23(29)18-9-10-30-22(18)15-12-24-27(13-15)17-5-3-2-4-6-17/h2-8,11-13,18,22H,9-10,14H2,1H3,(H,25,29)/t18-,22+/m0/s1.
What are the key properties of (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide?
(2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(1-phenylpyrazol-4-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128966138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).