4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione

C23H26BrFN3O3+ — CID 87616999

IUPAC4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione
SMILESCC(C)Oc1cccc(CN2CC[N+]3(CC2)C(=O)NC(=O)C3c2cc(F)ccc2Br)c1
InChIInChI=1S/C23H25BrFN3O3/c1-15(2)31-18-5-3-4-16(12-18)14-27-8-10-28(11-9-27)21(22(29)26-23(28)30)19-13-17(25)6-7-20(19)24/h3-7,12-13,15,21H,8-11,14H2,1-2H3/p+1
InChIKeyKFVIAOOJFLEBEL-UHFFFAOYSA-O
MW491.38 g/mol
LogP4.00
Rot. Bonds5

About 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione

4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione (PubChem CID 87616999) has the molecular formula C23H26BrFN3O3+ and a molecular weight of 491.38 g/mol. Its IUPAC name is 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione
PubChem CID87616999
Molecular FormulaC23H26BrFN3O3+
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Name4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione
SMILESCC(C)Oc1cccc(CN2CC[N+]3(CC2)C(=O)NC(=O)C3c2cc(F)ccc2Br)c1
InChIInChI=1S/C23H25BrFN3O3/c1-15(2)31-18-5-3-4-16(12-18)14-27-8-10-28(11-9-27)21(22(29)26-23(28)30)19-13-17(25)6-7-20(19)24/h3-7,12-13,15,21H,8-11,14H2,1-2H3/p+1
InChIKeyKFVIAOOJFLEBEL-UHFFFAOYSA-O
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
CID 70327411
1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 51086648
1-(2,6-difluorophenyl)sulfonyl-4-[(3-propan-2-yloxyphenyl)methyl]piperazine
CID 55831490
1-[(4-fluorophenyl)methyl]-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 45021320
2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
3,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 120774958
1-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluorophenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143640116
2-methoxy-1-[9-[(3-propan-2-yloxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 56903739
1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 24956638
(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660913
3-ethyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 81458177
N-(3-fluorophenyl)-4-propan-2-yl-N-[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]imidazole-1-carboxamide
CID 143722345

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione?
The IUPAC name of 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione (CID 87616999) is 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione is CC(C)Oc1cccc(CN2CC[N+]3(CC2)C(=O)NC(=O)C3c2cc(F)ccc2Br)c1.
What is the InChIKey of 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione?
The InChIKey is KFVIAOOJFLEBEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25BrFN3O3/c1-15(2)31-18-5-3-4-16(12-18)14-27-8-10-28(11-9-27)21(22(29)26-23(28)30)19-13-17(25)6-7-20(19)24/h3-7,12-13,15,21H,8-11,14H2,1-2H3/p+1.
What are the key properties of 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione?
4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione has a molecular weight of 491.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 87616999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).