N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

C28H31FN4O2 — CID 45172311

IUPACN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
SMILESO=C(NCCN1Cc2ccccc2OC(c2ccccc2F)C1)C(c1cccnc1)N1CCCC1
InChIInChI=1S/C28H31FN4O2/c29-24-11-3-2-10-23(24)26-20-32(19-22-8-1-4-12-25(22)35-26)17-14-31-28(34)27(33-15-5-6-16-33)21-9-7-13-30-18-21/h1-4,7-13,18,26-27H,5-6,14-17,19-20H2,(H,31,34)
InChIKeyMTPQKHXSWZFGIZ-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.11
Rot. Bonds7

About N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide (PubChem CID 45172311) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
PubChem CID45172311
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
SMILESO=C(NCCN1Cc2ccccc2OC(c2ccccc2F)C1)C(c1cccnc1)N1CCCC1
InChIInChI=1S/C28H31FN4O2/c29-24-11-3-2-10-23(24)26-20-32(19-22-8-1-4-12-25(22)35-26)17-14-31-28(34)27(33-15-5-6-16-33)21-9-7-13-30-18-21/h1-4,7-13,18,26-27H,5-6,14-17,19-20H2,(H,31,34)
InChIKeyMTPQKHXSWZFGIZ-UHFFFAOYSA-N
XLogP4.11
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 45243505
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
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
3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2R)-2-piperidin-1-yl-2-pyridin-3-ylethyl]propanamide
CID 51901056
(2R)-N-[2-(2-fluorophenyl)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 97192696
2-(2-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463507
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 118753948
4-[2-[(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]ethyl]benzoic acid
CID 72885948

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-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?
The IUPAC name of 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) is N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide is O=C(NCCN1Cc2ccccc2OC(c2ccccc2F)C1)C(c1cccnc1)N1CCCC1.
What is the InChIKey of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?
The InChIKey is MTPQKHXSWZFGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c29-24-11-3-2-10-23(24)26-20-32(19-22-8-1-4-12-25(22)35-26)17-14-31-28(34)27(33-15-5-6-16-33)21-9-7-13-30-18-21/h1-4,7-13,18,26-27H,5-6,14-17,19-20H2,(H,31,34).
What are the key properties of N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide has a molecular weight of 474.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-3-yl-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 45172311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).