4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H25NO4 — CID 74806398

IUPAC4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(CC=Cc2ccco2)C3)c1
InChIInChI=1S/C24H25NO4/c1-26-22-7-3-6-18(15-22)19-14-20-17-25(10-4-8-21-9-5-12-28-21)11-13-29-24(20)23(16-19)27-2/h3-9,12,14-16H,10-11,13,17H2,1-2H3
InChIKeyBOIDTZPCTRNJGT-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.87
Rot. Bonds6

About 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 74806398) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID74806398
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(CC=Cc2ccco2)C3)c1
InChIInChI=1S/C24H25NO4/c1-26-22-7-3-6-18(15-22)19-14-20-17-25(10-4-8-21-9-5-12-28-21)11-13-29-24(20)23(16-19)27-2/h3-9,12,14-16H,10-11,13,17H2,1-2H3
InChIKeyBOIDTZPCTRNJGT-UHFFFAOYSA-N
XLogP4.87
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(1,3-benzothiazol-2-yl)-4-[(E)-3-(furan-2-yl)prop-2-enyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26398932
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 42472518
7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42417638
2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 45167416
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
4-methoxy-2-[[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26346334
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 74806398) is 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cccc(-c2cc3c(c(OC)c2)OCCN(CC=Cc2ccco2)C3)c1.
What is the InChIKey of 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BOIDTZPCTRNJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-26-22-7-3-6-18(15-22)19-14-20-17-25(10-4-8-21-9-5-12-28-21)11-13-29-24(20)23(16-19)27-2/h3-9,12,14-16H,10-11,13,17H2,1-2H3.
What are the key properties of 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 391.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 74806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).