4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine

C26H29NO4 — CID 42370672

IUPAC4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)o1
InChIInChI=1S/C26H29NO4/c1-18-5-3-4-6-24(18)20-13-21-15-27(16-22-8-7-19(2)30-22)10-12-29-26(21)25(14-20)31-23-9-11-28-17-23/h3-8,13-14,23H,9-12,15-17H2,1-2H3/t23-/m0/s1
InChIKeyZLWGMRXOAGTFLL-QHCPKHFHSA-N
MW419.52 g/mol
LogP5.13
Rot. Bonds5

About 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine

4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42370672) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42370672
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)o1
InChIInChI=1S/C26H29NO4/c1-18-5-3-4-6-24(18)20-13-21-15-27(16-22-8-7-19(2)30-22)10-12-29-26(21)25(14-20)31-23-9-11-28-17-23/h3-8,13-14,23H,9-12,15-17H2,1-2H3/t23-/m0/s1
InChIKeyZLWGMRXOAGTFLL-QHCPKHFHSA-N
XLogP5.13
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42246050
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
[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
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-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 26363117
4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56743052
1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 45201710
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 42370672) is 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)o1.
What is the InChIKey of 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ZLWGMRXOAGTFLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29NO4/c1-18-5-3-4-6-24(18)20-13-21-15-27(16-22-8-7-19(2)30-22)10-12-29-26(21)25(14-20)31-23-9-11-28-17-23/h3-8,13-14,23H,9-12,15-17H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 419.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42370672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).