N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C29H30N4O4 — CID 26345954

IUPACN-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCOc1ccccc1[C@H]1CN(CCNC(=O)Cn2nc(C)c3ccccc3c2=O)Cc2ccccc2O1
InChIInChI=1S/C29H30N4O4/c1-20-22-10-4-5-11-23(22)29(35)33(31-20)19-28(34)30-15-16-32-17-21-9-3-7-13-25(21)37-27(18-32)24-12-6-8-14-26(24)36-2/h3-14,27H,15-19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyNHEAWNRVJMQNKH-HHHXNRCGSA-N
MW498.58 g/mol
LogP3.47
Rot. Bonds7

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

N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 26345954) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID26345954
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCOc1ccccc1[C@H]1CN(CCNC(=O)Cn2nc(C)c3ccccc3c2=O)Cc2ccccc2O1
InChIInChI=1S/C29H30N4O4/c1-20-22-10-4-5-11-23(22)29(35)33(31-20)19-28(34)30-15-16-32-17-21-9-3-7-13-25(21)37-27(18-32)24-12-6-8-14-26(24)36-2/h3-14,27H,15-19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyNHEAWNRVJMQNKH-HHHXNRCGSA-N
XLogP3.47
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide with MolForge

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Related Compounds

2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
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N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 45166155
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 45174386
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 94096617
N-[(2-methoxyphenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179207
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
CID 45188745
(E)-3-(1H-imidazol-5-yl)-N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]prop-2-enamide
CID 42162646
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051
(2S)-2-(2-methoxyphenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42420208
2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
CID 45167443
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45168123

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 26345954) is N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is COc1ccccc1[C@H]1CN(CCNC(=O)Cn2nc(C)c3ccccc3c2=O)Cc2ccccc2O1.
What is the InChIKey of N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is NHEAWNRVJMQNKH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-20-22-10-4-5-11-23(22)29(35)33(31-20)19-28(34)30-15-16-32-17-21-9-3-7-13-25(21)37-27(18-32)24-12-6-8-14-26(24)36-2/h3-14,27H,15-19H2,1-2H3,(H,30,34)/t27-/m1/s1.
What are the key properties of N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 498.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 26345954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).