2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide

C25H27N3O3 — CID 134701936

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C25H27N3O3/c29-25(15-28-11-12-31-24-8-4-1-5-19(24)14-28)27-23-17-30-16-20(23)13-18-9-10-26-22-7-3-2-6-21(18)22/h1-10,20,23H,11-17H2,(H,27,29)/t20-,23+/m1/s1
InChIKeyQWLWXCDZIYEFMW-OFNKIYASSA-N
MW417.51 g/mol
LogP2.80
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide (PubChem CID 134701936) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
PubChem CID134701936
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C25H27N3O3/c29-25(15-28-11-12-31-24-8-4-1-5-19(24)14-28)27-23-17-30-16-20(23)13-18-9-10-26-22-7-3-2-6-21(18)22/h1-10,20,23H,11-17H2,(H,27,29)/t20-,23+/m1/s1
InChIKeyQWLWXCDZIYEFMW-OFNKIYASSA-N
XLogP2.80
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
CID 134707067
2-(cyclopropylamino)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
CID 135098225
2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
CID 135097661
2-methyl-N-[2-oxo-2-[[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]amino]ethyl]propanamide
CID 135108891
4-amino-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanamide;dihydrochloride
CID 154918903
2-oxo-2-pyrrolidin-1-yl-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
CID 135106936
1-ethyl-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]pyrazole-4-carboxamide
CID 134707923
2-propan-2-yloxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
CID 135116730
3-(2-fluorophenyl)-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]propanamide
CID 134701669
N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-4-sulfamoylbutanamide
CID 135087501
3-(methanesulfonamido)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]propanamide
CID 135107135
N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]cyclohexanecarboxamide
CID 134703831

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide (CID 134701936) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide is O=C(CN1CCOc2ccccc2C1)N[C@H]1COC[C@H]1Cc1ccnc2ccccc12.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide?
The InChIKey is QWLWXCDZIYEFMW-OFNKIYASSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-25(15-28-11-12-31-24-8-4-1-5-19(24)14-28)27-23-17-30-16-20(23)13-18-9-10-26-22-7-3-2-6-21(18)22/h1-10,20,23H,11-17H2,(H,27,29)/t20-,23+/m1/s1.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 134701936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).