(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

C28H31FN4O3 — CID 51901186

IUPAC(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
SMILESO=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@@H](c1cccnc1)N1CCOCC1
InChIInChI=1S/C28H31FN4O3/c29-24-9-3-2-8-23(24)26-20-32(19-22-6-1-4-10-25(22)36-26)13-12-31-28(34)27(21-7-5-11-30-18-21)33-14-16-35-17-15-33/h1-11,18,26-27H,12-17,19-20H2,(H,31,34)/t26-,27+/m0/s1
InChIKeyAPIXSYGITNHSHZ-RRPNLBNLSA-N
MW490.58 g/mol
LogP3.35
Rot. Bonds7

About (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

(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 (PubChem CID 51901186) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51901186
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name(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
SMILESO=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@@H](c1cccnc1)N1CCOCC1
InChIInChI=1S/C28H31FN4O3/c29-24-9-3-2-8-23(24)26-20-32(19-22-6-1-4-10-25(22)36-26)13-12-31-28(34)27(21-7-5-11-30-18-21)33-14-16-35-17-15-33/h1-11,18,26-27H,12-17,19-20H2,(H,31,34)/t26-,27+/m0/s1
InChIKeyAPIXSYGITNHSHZ-RRPNLBNLSA-N
XLogP3.35
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(2R)-N-[2-(2-fluorophenyl)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 97192696
N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 45232665
N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]-2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 30852484
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-(dimethylsulfamoyl)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 74234487
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 118760261
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
(2R)-N-[2-(2-methylindol-1-yl)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 97208959
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide
CID 45233738
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
CID 29208958
2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide
CID 28668134

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)[C@@H](c1cccnc1)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is APIXSYGITNHSHZ-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H31FN4O3/c29-24-9-3-2-8-23(24)26-20-32(19-22-6-1-4-10-25(22)36-26)13-12-31-28(34)27(21-7-5-11-30-18-21)33-14-16-35-17-15-33/h1-11,18,26-27H,12-17,19-20H2,(H,31,34)/t26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51901186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).