4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C28H35NO4 — CID 42472202

IUPAC4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C1C3CC4CC(C3)CC1C4)C2
InChIInChI=1S/C28H35NO4/c1-30-24-6-4-5-23(28(24)32-3)19-14-22-16-29(7-8-33-27(22)25(15-19)31-2)26-20-10-17-9-18(12-20)13-21(26)11-17/h4-6,14-15,17-18,20-21,26H,7-13,16H2,1-3H3
InChIKeyNFNXCXUCHQOOQP-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.40
Rot. Bonds5

About 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42472202) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42472202
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C1C3CC4CC(C3)CC1C4)C2
InChIInChI=1S/C28H35NO4/c1-30-24-6-4-5-23(28(24)32-3)19-14-22-16-29(7-8-33-27(22)25(15-19)31-2)26-20-10-17-9-18(12-20)13-21(26)11-17/h4-6,14-15,17-18,20-21,26H,7-13,16H2,1-3H3
InChIKeyNFNXCXUCHQOOQP-UHFFFAOYSA-N
XLogP5.40
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26275634
7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 45243378
7-(2,6-dimethoxyphenyl)-9-methoxy-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42239412
1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
CID 25294662
[5-(2,3-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]methanamine
CID 104703426
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
9-methoxy-7-(6-methoxy-2-pyridinyl)-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42275217
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 42340976
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260
4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42166326

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 42472202) is 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C1C3CC4CC(C3)CC1C4)C2.
What is the InChIKey of 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NFNXCXUCHQOOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-30-24-6-4-5-23(28(24)32-3)19-14-22-16-29(7-8-33-27(22)25(15-19)31-2)26-20-10-17-9-18(12-20)13-21(26)11-17/h4-6,14-15,17-18,20-21,26H,7-13,16H2,1-3H3.
What are the key properties of 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 449.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42472202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).