(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C19H21BrFN3S — CID 138680554

IUPAC(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1ccc(Br)cc1[C@]12C[C@H]1c1c(CCNCC3CC3)[nH]c(=S)n1C2
InChIInChI=1S/C19H21BrFN3S/c20-12-3-4-15(21)13(7-12)19-8-14(19)17-16(23-18(25)24(17)10-19)5-6-22-9-11-1-2-11/h3-4,7,11,14,22H,1-2,5-6,8-10H2,(H,23,25)/t14-,19+/m0/s1
InChIKeyWRQQCGNFRMYKOI-IFXJQAMLSA-N
MW422.37 g/mol
LogP4.43
Rot. Bonds6

About (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 138680554) has the molecular formula C19H21BrFN3S and a molecular weight of 422.37 g/mol. Its IUPAC name is (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID138680554
Molecular FormulaC19H21BrFN3S
Molecular Weight422.37 g/mol
Exact Mass421.06
IUPAC Name(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1ccc(Br)cc1[C@]12C[C@H]1c1c(CCNCC3CC3)[nH]c(=S)n1C2
InChIInChI=1S/C19H21BrFN3S/c20-12-3-4-15(21)13(7-12)19-8-14(19)17-16(23-18(25)24(17)10-19)5-6-22-9-11-1-2-11/h3-4,7,11,14,22H,1-2,5-6,8-10H2,(H,23,25)/t14-,19+/m0/s1
InChIKeyWRQQCGNFRMYKOI-IFXJQAMLSA-N
XLogP4.43
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374213
(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374013
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxetan-3-yl)acetamide
CID 139294599
2-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide
CID 138682680
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-8-(trideuteriomethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 161022453
3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214310
2-[(5-bromo-2-fluorophenyl)methylamino]-N-(cyclopropylmethyl)acetamide
CID 60976730
N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropylmethanamine
CID 43364189
(1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane
CID 150644422
N-(cyclopropylmethyl)-2-(2,6-difluorophenyl)ethanamine
CID 78921629
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
CID 138680729
3-(5-bromo-2-fluorophenyl)-1-methylpyrrolidin-3-ol
CID 79743161

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 138680554) is (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Fc1ccc(Br)cc1[C@]12C[C@H]1c1c(CCNCC3CC3)[nH]c(=S)n1C2.
What is the InChIKey of (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is WRQQCGNFRMYKOI-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H21BrFN3S/c20-12-3-4-15(21)13(7-12)19-8-14(19)17-16(23-18(25)24(17)10-19)5-6-22-9-11-1-2-11/h3-4,7,11,14,22H,1-2,5-6,8-10H2,(H,23,25)/t14-,19+/m0/s1.
What are the key properties of (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 422.37 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 138680554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).