4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine

C25H27NO4 — CID 42246050

IUPAC4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2
InChIInChI=1S/C25H27NO4/c1-18-4-2-3-5-23(18)20-12-21-15-26(14-19-6-9-27-16-19)8-11-29-25(21)24(13-20)30-22-7-10-28-17-22/h2-6,9,12-13,16,22H,7-8,10-11,14-15,17H2,1H3/t22-/m1/s1
InChIKeyLOYNHUZLMRMBHA-JOCHJYFZSA-N
MW405.49 g/mol
LogP4.82
Rot. Bonds5

About 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine

4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42246050) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42246050
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2
InChIInChI=1S/C25H27NO4/c1-18-4-2-3-5-23(18)20-12-21-15-26(14-19-6-9-27-16-19)8-11-29-25(21)24(13-20)30-22-7-10-28-17-22/h2-6,9,12-13,16,22H,7-8,10-11,14-15,17H2,1H3/t22-/m1/s1
InChIKeyLOYNHUZLMRMBHA-JOCHJYFZSA-N
XLogP4.82
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45221940
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26324593
4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42370672
[7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42483230
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42372636
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755
methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 42500091
7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-4-(1-propylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26279188
4-(benzenesulfonyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42329919
1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 45197363
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315
1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 75099364

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 42246050) is 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2.
What is the InChIKey of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is LOYNHUZLMRMBHA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27NO4/c1-18-4-2-3-5-23(18)20-12-21-15-26(14-19-6-9-27-16-19)8-11-29-25(21)24(13-20)30-22-7-10-28-17-22/h2-6,9,12-13,16,22H,7-8,10-11,14-15,17H2,1H3/t22-/m1/s1.
What are the key properties of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 405.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42246050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).