N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C27H27FN2O3 — CID 45173345

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NCC1OCCc2ccccc21
InChIInChI=1S/C27H27FN2O3/c28-23-11-5-4-10-22(23)26-17-30(16-20-8-2-6-12-24(20)33-26)18-27(31)29-15-25-21-9-3-1-7-19(21)13-14-32-25/h1-12,25-26H,13-18H2,(H,29,31)
InChIKeyOBZXAGHFOPRKEZ-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.19
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 45173345) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID45173345
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESO=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NCC1OCCc2ccccc21
InChIInChI=1S/C27H27FN2O3/c28-23-11-5-4-10-22(23)26-17-30(16-20-8-2-6-12-24(20)33-26)18-27(31)29-15-25-21-9-3-1-7-19(21)13-14-32-25/h1-12,25-26H,13-18H2,(H,29,31)
InChIKeyOBZXAGHFOPRKEZ-UHFFFAOYSA-N
XLogP4.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 118753948
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide
CID 45167336
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 118760261
N-[4-[[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 45220194
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-morpholin-4-ylpropanamide
CID 2902614
2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784
2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 100885574
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 45198333
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
CID 29208958
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
CID 45243048

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 45173345) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is O=C(CN1Cc2ccccc2OC(c2ccccc2F)C1)NCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is OBZXAGHFOPRKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c28-23-11-5-4-10-22(23)26-17-30(16-20-8-2-6-12-24(20)33-26)18-27(31)29-15-25-21-9-3-1-7-19(21)13-14-32-25/h1-12,25-26H,13-18H2,(H,29,31).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 446.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 45173345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).