N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide

C26H24FN3O2S — CID 163477597

IUPACN-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide
SMILESCOc1ccc(NC2=CCC(C3C4C=C(C(=O)NCc5ccccc5F)SC43)=CC=N2)cc1
InChIInChI=1S/C26H24FN3O2S/c1-32-19-9-7-18(8-10-19)30-23-11-6-16(12-13-28-23)24-20-14-22(33-25(20)24)26(31)29-15-17-4-2-3-5-21(17)27/h2-5,7-14,20,24-25,30H,6,15H2,1H3,(H,29,31)
InChIKeyCBTYPNITRZIVAC-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.05
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide

N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide (PubChem CID 163477597) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide
PubChem CID163477597
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC NameN-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide
SMILESCOc1ccc(NC2=CCC(C3C4C=C(C(=O)NCc5ccccc5F)SC43)=CC=N2)cc1
InChIInChI=1S/C26H24FN3O2S/c1-32-19-9-7-18(8-10-19)30-23-11-6-16(12-13-28-23)24-20-14-22(33-25(20)24)26(31)29-15-17-4-2-3-5-21(17)27/h2-5,7-14,20,24-25,30H,6,15H2,1H3,(H,29,31)
InChIKeyCBTYPNITRZIVAC-UHFFFAOYSA-N
XLogP5.05
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide (CID 163477597) is N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide is COc1ccc(NC2=CCC(C3C4C=C(C(=O)NCc5ccccc5F)SC43)=CC=N2)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide?
The InChIKey is CBTYPNITRZIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-32-19-9-7-18(8-10-19)30-23-11-6-16(12-13-28-23)24-20-14-22(33-25(20)24)26(31)29-15-17-4-2-3-5-21(17)27/h2-5,7-14,20,24-25,30H,6,15H2,1H3,(H,29,31).
What are the key properties of N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide?
N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-6-[2-(4-methoxyanilino)-4H-azepin-5-yl]-2-thiabicyclo[3.1.0]hex-3-ene-3-carboxamide is sourced from PubChem (CID 163477597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).