1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid

C18H20BrNO4 — CID 164583153

IUPAC1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
SMILESNC1(C(=O)O)CCC2(CC1)C(Br)=Cc1cc3c(cc12)OCCCO3
InChIInChI=1S/C18H20BrNO4/c19-15-9-11-8-13-14(24-7-1-6-23-13)10-12(11)17(15)2-4-18(20,5-3-17)16(21)22/h8-10H,1-7,20H2,(H,21,22)
InChIKeyCTWGQVVYXIAZBS-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.19
Rot. Bonds1

About 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid

1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164583153) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164583153
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
SMILESNC1(C(=O)O)CCC2(CC1)C(Br)=Cc1cc3c(cc12)OCCCO3
InChIInChI=1S/C18H20BrNO4/c19-15-9-11-8-13-14(24-7-1-6-23-13)10-12(11)17(15)2-4-18(20,5-3-17)16(21)22/h8-10H,1-7,20H2,(H,21,22)
InChIKeyCTWGQVVYXIAZBS-UHFFFAOYSA-N
XLogP3.19
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
CID 164582325
1-amino-2'-bromo-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582640
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
1-aminocyclobutane-1-carboxylic acid;1-aminocyclopropane-1-carboxylic acid
CID 71060763
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442

Frequently Asked Questions

What is the IUPAC name of 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (CID 164583153) is 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is NC1(C(=O)O)CCC2(CC1)C(Br)=Cc1cc3c(cc12)OCCCO3.
What is the InChIKey of 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is CTWGQVVYXIAZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c19-15-9-11-8-13-14(24-7-1-6-23-13)10-12(11)17(15)2-4-18(20,5-3-17)16(21)22/h8-10H,1-7,20H2,(H,21,22).
What are the key properties of 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?
1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 394.27 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164583153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).