N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide

C23H26N4O3 — CID 44522127

IUPACN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCOc1ccccc1C1CN(CCNC(=O)c2ncc(C)[nH]2)Cc2ccccc2O1
InChIInChI=1S/C23H26N4O3/c1-16-13-25-22(26-16)23(28)24-11-12-27-14-17-7-3-5-9-19(17)30-21(15-27)18-8-4-6-10-20(18)29-2/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyMRFGMSZQSDQACN-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.09
Rot. Bonds6

About N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 44522127) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID44522127
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCOc1ccccc1C1CN(CCNC(=O)c2ncc(C)[nH]2)Cc2ccccc2O1
InChIInChI=1S/C23H26N4O3/c1-16-13-25-22(26-16)23(28)24-11-12-27-14-17-7-3-5-9-19(17)30-21(15-27)18-8-4-6-10-20(18)29-2/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyMRFGMSZQSDQACN-UHFFFAOYSA-N
XLogP3.09
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide (CID 44522127) is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide is COc1ccccc1C1CN(CCNC(=O)c2ncc(C)[nH]2)Cc2ccccc2O1.
What is the InChIKey of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is MRFGMSZQSDQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-13-25-22(26-16)23(28)24-11-12-27-14-17-7-3-5-9-19(17)30-21(15-27)18-8-4-6-10-20(18)29-2/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 44522127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).