N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide

C26H30ClN5O3 — CID 70678272

IUPACN-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccnn3C)cccc2C1=O
InChIInChI=1S/C26H30ClN5O3/c1-17(2)32-16-20(15-30(3)14-18-8-10-19(27)11-9-18)35-24-21(26(32)34)6-5-7-22(24)29-25(33)23-12-13-28-31(23)4/h5-13,17,20H,14-16H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyZVYISTCWUKLPHO-HXUWFJFHSA-N
MW496.01 g/mol
LogP4.07
Rot. Bonds7

About N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide

N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 70678272) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide
PubChem CID70678272
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC NameN-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccnn3C)cccc2C1=O
InChIInChI=1S/C26H30ClN5O3/c1-17(2)32-16-20(15-30(3)14-18-8-10-19(27)11-9-18)35-24-21(26(32)34)6-5-7-22(24)29-25(33)23-12-13-28-31(23)4/h5-13,17,20H,14-16H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyZVYISTCWUKLPHO-HXUWFJFHSA-N
XLogP4.07
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide (CID 70678272) is N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide is CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccnn3C)cccc2C1=O.
What is the InChIKey of N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ZVYISTCWUKLPHO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-17(2)32-16-20(15-30(3)14-18-8-10-19(27)11-9-18)35-24-21(26(32)34)6-5-7-22(24)29-25(33)23-12-13-28-31(23)4/h5-13,17,20H,14-16H2,1-4H3,(H,29,33)/t20-/m1/s1.
What are the key properties of N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide?
N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70678272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).