N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide

C29H33N3O4 — CID 45188745

IUPACN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
SMILESCOc1ccccc1C1CN(CCNC(=O)c2ccc(N3CCOCC3)cc2)Cc2ccccc2O1
InChIInChI=1S/C29H33N3O4/c1-34-27-9-5-3-7-25(27)28-21-31(20-23-6-2-4-8-26(23)36-28)15-14-30-29(33)22-10-12-24(13-11-22)32-16-18-35-19-17-32/h2-13,28H,14-21H2,1H3,(H,30,33)
InChIKeyBEIPSMWFSRGCHX-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.90
Rot. Bonds7

About N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide

N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide (PubChem CID 45188745) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
PubChem CID45188745
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
SMILESCOc1ccccc1C1CN(CCNC(=O)c2ccc(N3CCOCC3)cc2)Cc2ccccc2O1
InChIInChI=1S/C29H33N3O4/c1-34-27-9-5-3-7-25(27)28-21-31(20-23-6-2-4-8-26(23)36-28)15-14-30-29(33)22-10-12-24(13-11-22)32-16-18-35-19-17-32/h2-13,28H,14-21H2,1H3,(H,30,33)
InChIKeyBEIPSMWFSRGCHX-UHFFFAOYSA-N
XLogP3.90
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 45166155
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
(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-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
(2R)-N-[2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 51901186
(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
4-morpholin-4-yl-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
CID 138035822
2-methoxy-6-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 131898398
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-morpholin-4-ylbenzamide
CID 72860096
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
CID 45166061

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide (CID 45188745) is N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide is COc1ccccc1C1CN(CCNC(=O)c2ccc(N3CCOCC3)cc2)Cc2ccccc2O1.
What is the InChIKey of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
The InChIKey is BEIPSMWFSRGCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-34-27-9-5-3-7-25(27)28-21-31(20-23-6-2-4-8-26(23)36-28)15-14-30-29(33)22-10-12-24(13-11-22)32-16-18-35-19-17-32/h2-13,28H,14-21H2,1H3,(H,30,33).
What are the key properties of N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide has a molecular weight of 487.60 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 45188745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).