N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen

C27H28FN3OS — CID 143817661

IUPACN-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen
SMILESO=C(NN1CCCCCC1)C1=CC2=C(Sc3ccccc3C(c3ccc(F)cc3)=N2)C2CC12.[H][H]
InChIInChI=1S/C27H26FN3OS.H2/c28-18-11-9-17(10-12-18)25-19-7-3-4-8-24(19)33-26-21-15-20(21)22(16-23(26)29-25)27(32)30-31-13-5-1-2-6-14-31;/h3-4,7-12,16,20-21H,1-2,5-6,13-15H2,(H,30,32);1H
InChIKeyVQFATDDNYONORY-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.71
Rot. Bonds3

About N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen

N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen (PubChem CID 143817661) has the molecular formula C27H28FN3OS and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen
PubChem CID143817661
Molecular FormulaC27H28FN3OS
Molecular Weight461.61 g/mol
Exact Mass461.19
IUPAC NameN-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen
SMILESO=C(NN1CCCCCC1)C1=CC2=C(Sc3ccccc3C(c3ccc(F)cc3)=N2)C2CC12.[H][H]
InChIInChI=1S/C27H26FN3OS.H2/c28-18-11-9-17(10-12-18)25-19-7-3-4-8-24(19)33-26-21-15-20(21)22(16-23(26)29-25)27(32)30-31-13-5-1-2-6-14-31;/h3-4,7-12,16,20-21H,1-2,5-6,13-15H2,(H,30,32);1H
InChIKeyVQFATDDNYONORY-UHFFFAOYSA-N
XLogP5.71
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen?
The IUPAC name of N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen (CID 143817661) is N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen?
The canonical SMILES for N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen is O=C(NN1CCCCCC1)C1=CC2=C(Sc3ccccc3C(c3ccc(F)cc3)=N2)C2CC12.[H][H].
What is the InChIKey of N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen?
The InChIKey is VQFATDDNYONORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3OS.H2/c28-18-11-9-17(10-12-18)25-19-7-3-4-8-24(19)33-26-21-15-20(21)22(16-23(26)29-25)27(32)30-31-13-5-1-2-6-14-31;/h3-4,7-12,16,20-21H,1-2,5-6,13-15H2,(H,30,32);1H.
What are the key properties of N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen?
N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen has a molecular weight of 461.61 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen is sourced from PubChem (CID 143817661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).