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

C24H26FN3O2 — CID 45232665

IUPACN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
SMILESCn1ccc(CC(=O)NCCN2Cc3ccccc3OC(c3ccccc3F)C2)c1
InChIInChI=1S/C24H26FN3O2/c1-27-12-10-18(15-27)14-24(29)26-11-13-28-16-19-6-2-5-9-22(19)30-23(17-28)20-7-3-4-8-21(20)25/h2-10,12,15,23H,11,13-14,16-17H2,1H3,(H,26,29)
InChIKeyKHILRCYDMOYPNK-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.46
Rot. Bonds6

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

N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide (PubChem CID 45232665) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
PubChem CID45232665
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC NameN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
SMILESCn1ccc(CC(=O)NCCN2Cc3ccccc3OC(c3ccccc3F)C2)c1
InChIInChI=1S/C24H26FN3O2/c1-27-12-10-18(15-27)14-24(29)26-11-13-28-16-19-6-2-5-9-22(19)30-23(17-28)20-7-3-4-8-21(20)25/h2-10,12,15,23H,11,13-14,16-17H2,1H3,(H,26,29)
InChIKeyKHILRCYDMOYPNK-UHFFFAOYSA-N
XLogP3.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
CID 45167443
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 118760261
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
CID 29208958
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
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 118753948
(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
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 45173345
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 45172311
N-[4-[[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 45220194
2-(2-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463507
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
CID 45188745
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide?
The IUPAC name of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide (CID 45232665) is N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide.
What is the SMILES notation for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide?
The canonical SMILES for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide is Cn1ccc(CC(=O)NCCN2Cc3ccccc3OC(c3ccccc3F)C2)c1.
What is the InChIKey of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide?
The InChIKey is KHILRCYDMOYPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-27-12-10-18(15-27)14-24(29)26-11-13-28-16-19-6-2-5-9-22(19)30-23(17-28)20-7-3-4-8-21(20)25/h2-10,12,15,23H,11,13-14,16-17H2,1H3,(H,26,29).
What are the key properties of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide?
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide has a molecular weight of 407.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide is sourced from PubChem (CID 45232665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).