(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane

C22H27FN2O3 — CID 100715861

IUPAC(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane
SMILESCOc1ccccc1N1CC[C@@H](C)N(Cc2cc(F)cc3c2OCOC3)CC1
InChIInChI=1S/C22H27FN2O3/c1-16-7-8-24(20-5-3-4-6-21(20)26-2)9-10-25(16)13-17-11-19(23)12-18-14-27-15-28-22(17)18/h3-6,11-12,16H,7-10,13-15H2,1-2H3/t16-/m1/s1
InChIKeyKWNFFMBOXGBLBI-MRXNPFEDSA-N
MW386.47 g/mol
LogP3.80
Rot. Bonds4

About (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane

(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane (PubChem CID 100715861) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane.

Molecular Properties

Compound Name(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane
PubChem CID100715861
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane
SMILESCOc1ccccc1N1CC[C@@H](C)N(Cc2cc(F)cc3c2OCOC3)CC1
InChIInChI=1S/C22H27FN2O3/c1-16-7-8-24(20-5-3-4-6-21(20)26-2)9-10-25(16)13-17-11-19(23)12-18-14-27-15-28-22(17)18/h3-6,11-12,16H,7-10,13-15H2,1-2H3/t16-/m1/s1
InChIKeyKWNFFMBOXGBLBI-MRXNPFEDSA-N
XLogP3.80
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114
2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 51339351
(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95347335
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylpiperidin-4-amine
CID 115312982
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177724
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986
5-[[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]quinoxaline
CID 95719113
2-[2-[[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 95721987
5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-nitroso-3H-indol-2-one
CID 91934396

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane?
The IUPAC name of (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane (CID 100715861) is (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane.
What is the SMILES notation for (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane?
The canonical SMILES for (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane is COc1ccccc1N1CC[C@@H](C)N(Cc2cc(F)cc3c2OCOC3)CC1.
What is the InChIKey of (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane?
The InChIKey is KWNFFMBOXGBLBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-16-7-8-24(20-5-3-4-6-21(20)26-2)9-10-25(16)13-17-11-19(23)12-18-14-27-15-28-22(17)18/h3-6,11-12,16H,7-10,13-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane?
(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane has a molecular weight of 386.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane is sourced from PubChem (CID 100715861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).