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

C26H28ClN5O3 — CID 70678279

IUPAC(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccnnc3)cccc2C1=O
InChIInChI=1S/C26H28ClN5O3/c1-17(2)32-16-21(15-31(3)14-18-7-9-19(27)10-8-18)35-24-22(5-4-6-23(24)26(32)34)25(33)30-20-11-12-28-29-13-20/h4-13,17,21H,14-16H2,1-3H3,(H,28,30,33)/t21-/m1/s1
InChIKeyIGIURZHMHQZHAX-OAQYLSRUSA-N
MW494.00 g/mol
LogP4.13
Rot. Bonds7

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

(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 70678279) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
PubChem CID70678279
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccnnc3)cccc2C1=O
InChIInChI=1S/C26H28ClN5O3/c1-17(2)32-16-21(15-31(3)14-18-7-9-19(27)10-8-18)35-24-22(5-4-6-23(24)26(32)34)25(33)30-20-11-12-28-29-13-20/h4-13,17,21H,14-16H2,1-3H3,(H,28,30,33)/t21-/m1/s1
InChIKeyIGIURZHMHQZHAX-OAQYLSRUSA-N
XLogP4.13
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide (CID 70678279) is (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide is CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccnnc3)cccc2C1=O.
What is the InChIKey of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is IGIURZHMHQZHAX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-17(2)32-16-21(15-31(3)14-18-7-9-19(27)10-8-18)35-24-22(5-4-6-23(24)26(32)34)25(33)30-20-11-12-28-29-13-20/h4-13,17,21H,14-16H2,1-3H3,(H,28,30,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridazin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 70678279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).