N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide

C28H28N4O2 — CID 26344953

IUPACN-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2)C1
InChIInChI=1S/C28H28N4O2/c1-31(18-21-11-12-24-25(17-21)30-15-14-29-24)28(33)13-16-32-19-23-9-5-6-10-26(23)34-27(20-32)22-7-3-2-4-8-22/h2-12,14-15,17,27H,13,16,18-20H2,1H3/t27-/m0/s1
InChIKeyCXNODHDRGKRMTF-MHZLTWQESA-N
MW452.56 g/mol
LogP4.61
Rot. Bonds6

About N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide

N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide (PubChem CID 26344953) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide
PubChem CID26344953
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2)C1
InChIInChI=1S/C28H28N4O2/c1-31(18-21-11-12-24-25(17-21)30-15-14-29-24)28(33)13-16-32-19-23-9-5-6-10-26(23)34-27(20-32)22-7-3-2-4-8-22/h2-12,14-15,17,27H,13,16,18-20H2,1H3/t27-/m0/s1
InChIKeyCXNODHDRGKRMTF-MHZLTWQESA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
The IUPAC name of N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide (CID 26344953) is N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide.
What is the SMILES notation for N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
The canonical SMILES for N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide is CN(Cc1ccc2nccnc2c1)C(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2)C1.
What is the InChIKey of N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
The InChIKey is CXNODHDRGKRMTF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28N4O2/c1-31(18-21-11-12-24-25(17-21)30-15-14-29-24)28(33)13-16-32-19-23-9-5-6-10-26(23)34-27(20-32)22-7-3-2-4-8-22/h2-12,14-15,17,27H,13,16,18-20H2,1H3/t27-/m0/s1.
What are the key properties of N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide?
N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide has a molecular weight of 452.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinoxalin-6-ylmethyl)propanamide is sourced from PubChem (CID 26344953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).