(4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine

C29H31NO5 — CID 132849157

IUPAC(4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine
SMILESCOC1=CN(c2ccc(OC)cc2)C=C(OC)[C@@H](c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H31NO5/c1-31-23-12-6-20(7-13-23)28-26(34-4)18-30(22-10-16-25(33-3)17-11-22)19-27(35-5)29(28)21-8-14-24(32-2)15-9-21/h6-19,28-29H,1-5H3/t28-,29-/m1/s1
InChIKeyKXUGLHSVWZVTBO-FQLXRVMXSA-N
MW473.57 g/mol
LogP6.08
Rot. Bonds8

About (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine

(4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine (PubChem CID 132849157) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine.

Molecular Properties

Compound Name(4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine
PubChem CID132849157
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine
SMILESCOC1=CN(c2ccc(OC)cc2)C=C(OC)[C@@H](c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H31NO5/c1-31-23-12-6-20(7-13-23)28-26(34-4)18-30(22-10-16-25(33-3)17-11-22)19-27(35-5)29(28)21-8-14-24(32-2)15-9-21/h6-19,28-29H,1-5H3/t28-,29-/m1/s1
InChIKeyKXUGLHSVWZVTBO-FQLXRVMXSA-N
XLogP6.08
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis(4-methoxyphenyl)-4-(4-methylphenyl)-1,4-oxazine
CID 102498198
diethyl 4-(4-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574229
1,3-bis(4-methoxyphenyl)-2H-imidazole
CID 151621895
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
3-(4-methoxyphenyl)-1,2,2-trimethylaziridine
CID 162398178
3-(4-methoxyphenyl)-1-methylazetidine
CID 134399978
(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine
CID 156901039
dimethyl 4-(3-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1294939

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine?
The IUPAC name of (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine (CID 132849157) is (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine.
What is the SMILES notation for (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine?
The canonical SMILES for (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine is COC1=CN(c2ccc(OC)cc2)C=C(OC)[C@@H](c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine?
The InChIKey is KXUGLHSVWZVTBO-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H31NO5/c1-31-23-12-6-20(7-13-23)28-26(34-4)18-30(22-10-16-25(33-3)17-11-22)19-27(35-5)29(28)21-8-14-24(32-2)15-9-21/h6-19,28-29H,1-5H3/t28-,29-/m1/s1.
What are the key properties of (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine?
(4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine has a molecular weight of 473.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,6-dimethoxy-1,4,5-tris(4-methoxyphenyl)-4,5-dihydroazepine is sourced from PubChem (CID 132849157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).