5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide

C21H24N6O3 — CID 155337178

IUPAC5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide
SMILESCc1ncc(Cn2nc(C(=O)N[C@H]3COC4=CC=CCC4N(C)C3=O)cc2C)cn1
InChIInChI=1S/C21H24N6O3/c1-13-8-16(25-27(13)11-15-9-22-14(2)23-10-15)20(28)24-17-12-30-19-7-5-4-6-18(19)26(3)21(17)29/h4-5,7-10,17-18H,6,11-12H2,1-3H3,(H,24,28)/t17-,18?/m0/s1
InChIKeyZGLXYYCBWQPXOH-ZENAZSQFSA-N
MW408.46 g/mol
LogP1.14
Rot. Bonds4

About 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide

5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide (PubChem CID 155337178) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide
PubChem CID155337178
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide
SMILESCc1ncc(Cn2nc(C(=O)N[C@H]3COC4=CC=CCC4N(C)C3=O)cc2C)cn1
InChIInChI=1S/C21H24N6O3/c1-13-8-16(25-27(13)11-15-9-22-14(2)23-10-15)20(28)24-17-12-30-19-7-5-4-6-18(19)26(3)21(17)29/h4-5,7-10,17-18H,6,11-12H2,1-3H3,(H,24,28)/t17-,18?/m0/s1
InChIKeyZGLXYYCBWQPXOH-ZENAZSQFSA-N
XLogP1.14
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide (CID 155337178) is 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide is Cc1ncc(Cn2nc(C(=O)N[C@H]3COC4=CC=CCC4N(C)C3=O)cc2C)cn1.
What is the InChIKey of 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is ZGLXYYCBWQPXOH-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-8-16(25-27(13)11-15-9-22-14(2)23-10-15)20(28)24-17-12-30-19-7-5-4-6-18(19)26(3)21(17)29/h4-5,7-10,17-18H,6,11-12H2,1-3H3,(H,24,28)/t17-,18?/m0/s1.
What are the key properties of 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide?
5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,5a,6-tetrahydro-1,5-benzoxazepin-3-yl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 155337178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).