7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C27H30FNO4 — CID 45243378

IUPAC7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C(C)Cc1ccccc1F)C2
InChIInChI=1S/C27H30FNO4/c1-18(14-19-8-5-6-10-23(19)28)29-12-13-33-26-21(17-29)15-20(16-25(26)31-3)22-9-7-11-24(30-2)27(22)32-4/h5-11,15-16,18H,12-14,17H2,1-4H3
InChIKeyLHBVKJBKKMAOQA-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.34
Rot. Bonds7

About 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45243378) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45243378
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C(C)Cc1ccccc1F)C2
InChIInChI=1S/C27H30FNO4/c1-18(14-19-8-5-6-10-23(19)28)29-12-13-33-26-21(17-29)15-20(16-25(26)31-3)22-9-7-11-24(30-2)27(22)32-4/h5-11,15-16,18H,12-14,17H2,1-4H3
InChIKeyLHBVKJBKKMAOQA-UHFFFAOYSA-N
XLogP5.34
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2,6-dimethoxyphenyl)-9-methoxy-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42239412
7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26275634
4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42472202
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
9-methoxy-7-(6-methoxy-2-pyridinyl)-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42275217
[5-(2,3-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine
CID 104703426
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
2-[1-(2-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 114832254
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42172091
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42189525

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 45243378) is 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C(C)Cc1ccccc1F)C2.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is LHBVKJBKKMAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-18(14-19-8-5-6-10-23(19)28)29-12-13-33-26-21(17-29)15-20(16-25(26)31-3)22-9-7-11-24(30-2)27(22)32-4/h5-11,15-16,18H,12-14,17H2,1-4H3.
What are the key properties of 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 451.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45243378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).