(1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide

C23H22BrFN4OS — CID 135303479

IUPAC(1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
SMILESCC1C2[C@@]1(C(=O)N(C)C)SC(N)=N[C@@]21Cc2ccc(/C=C(\F)c3ccc(Br)cn3)cc21
InChIInChI=1S/C23H22BrFN4OS/c1-12-19-22(28-21(26)31-23(12,19)20(30)29(2)3)10-14-5-4-13(8-16(14)22)9-17(25)18-7-6-15(24)11-27-18/h4-9,11-12,19H,10H2,1-3H3,(H2,26,28)/b17-9-/t12?,19?,22-,23+/m1/s1
InChIKeyWBMSISPACRGCBK-LUJCGWCBSA-N
MW501.43 g/mol
LogP4.22
Rot. Bonds3

About (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide

(1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide (PubChem CID 135303479) has the molecular formula C23H22BrFN4OS and a molecular weight of 501.43 g/mol. Its IUPAC name is (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
PubChem CID135303479
Molecular FormulaC23H22BrFN4OS
Molecular Weight501.43 g/mol
Exact Mass500.07
IUPAC Name(1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
SMILESCC1C2[C@@]1(C(=O)N(C)C)SC(N)=N[C@@]21Cc2ccc(/C=C(\F)c3ccc(Br)cn3)cc21
InChIInChI=1S/C23H22BrFN4OS/c1-12-19-22(28-21(26)31-23(12,19)20(30)29(2)3)10-14-5-4-13(8-16(14)22)9-17(25)18-7-6-15(24)11-27-18/h4-9,11-12,19H,10H2,1-3H3,(H2,26,28)/b17-9-/t12?,19?,22-,23+/m1/s1
InChIKeyWBMSISPACRGCBK-LUJCGWCBSA-N
XLogP4.22
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
The IUPAC name of (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide (CID 135303479) is (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide.
What is the SMILES notation for (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
The canonical SMILES for (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide is CC1C2[C@@]1(C(=O)N(C)C)SC(N)=N[C@@]21Cc2ccc(/C=C(\F)c3ccc(Br)cn3)cc21.
What is the InChIKey of (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
The InChIKey is WBMSISPACRGCBK-LUJCGWCBSA-N. The full InChI is InChI=1S/C23H22BrFN4OS/c1-12-19-22(28-21(26)31-23(12,19)20(30)29(2)3)10-14-5-4-13(8-16(14)22)9-17(25)18-7-6-15(24)11-27-18/h4-9,11-12,19H,10H2,1-3H3,(H2,26,28)/b17-9-/t12?,19?,22-,23+/m1/s1.
What are the key properties of (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
(1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide has a molecular weight of 501.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide is sourced from PubChem (CID 135303479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).