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

C26H29NO4 — CID 26324593

IUPAC4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2
InChIInChI=1S/C26H29NO4/c1-19-4-2-3-5-24(19)22-12-23-15-27(14-20-6-9-28-16-20)8-11-30-26(23)25(13-22)31-18-21-7-10-29-17-21/h2-6,9,12-13,16,21H,7-8,10-11,14-15,17-18H2,1H3/t21-/m0/s1
InChIKeyMXPOINPTOZSLQV-NRFANRHFSA-N
MW419.52 g/mol
LogP5.06
Rot. Bonds6

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

4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26324593) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26324593
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2
InChIInChI=1S/C26H29NO4/c1-19-4-2-3-5-24(19)22-12-23-15-27(14-20-6-9-28-16-20)8-11-30-26(23)25(13-22)31-18-21-7-10-29-17-21/h2-6,9,12-13,16,21H,7-8,10-11,14-15,17-18H2,1H3/t21-/m0/s1
InChIKeyMXPOINPTOZSLQV-NRFANRHFSA-N
XLogP5.06
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.06
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-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42246050
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
4-(3,4-difluorophenyl)sulfonyl-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209409
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
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-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 45192242
[7-(2-methylphenyl)-9-[[(3R)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 26281400
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine (CID 26324593) is 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2.
What is the InChIKey of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MXPOINPTOZSLQV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29NO4/c1-19-4-2-3-5-24(19)22-12-23-15-27(14-20-6-9-28-16-20)8-11-30-26(23)25(13-22)31-18-21-7-10-29-17-21/h2-6,9,12-13,16,21H,7-8,10-11,14-15,17-18H2,1H3/t21-/m0/s1.
What are the key properties of 4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(furan-3-ylmethyl)-7-(2-methylphenyl)-9-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 419.52 g/mol, XLogP of 5.06, 6 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-[[(3S)-oxolan-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).