N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C29H34N4O3 — CID 45231812

IUPACN-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)NCC(c1ccncc1)N1CCOCC1
InChIInChI=1S/C29H34N4O3/c34-29(31-20-26(23-10-13-30-14-11-23)33-16-18-35-19-17-33)12-15-32-21-25-8-4-5-9-27(25)36-28(22-32)24-6-2-1-3-7-24/h1-11,13-14,26,28H,12,15-22H2,(H,31,34)
InChIKeyRXGBOIYEKGIREU-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.60
Rot. Bonds8

About N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 45231812) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID45231812
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)NCC(c1ccncc1)N1CCOCC1
InChIInChI=1S/C29H34N4O3/c34-29(31-20-26(23-10-13-30-14-11-23)33-16-18-35-19-17-33)12-15-32-21-25-8-4-5-9-27(25)36-28(22-32)24-6-2-1-3-7-24/h1-11,13-14,26,28H,12,15-22H2,(H,31,34)
InChIKeyRXGBOIYEKGIREU-UHFFFAOYSA-N
XLogP3.60
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]-3-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 28634478
N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 118753996
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
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
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide
CID 45233738
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
N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]-3-pyridin-3-ylpropanamide
CID 99927332
3-(2-amino-2-oxoethyl)sulfanyl-N-(2-morpholin-4-yl-2-phenylethyl)propanamide
CID 43057620
2-cyclohexyl-N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]acetamide
CID 99927953
N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
CID 45199672
(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-(2-morpholin-4-yl-2-phenylethyl)-9H-xanthene-9-carboxamide
CID 42948394

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (CID 45231812) is N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is O=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)NCC(c1ccncc1)N1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is RXGBOIYEKGIREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-29(31-20-26(23-10-13-30-14-11-23)33-16-18-35-19-17-33)12-15-32-21-25-8-4-5-9-27(25)36-28(22-32)24-6-2-1-3-7-24/h1-11,13-14,26,28H,12,15-22H2,(H,31,34).
What are the key properties of N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 486.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 45231812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).