7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C35H30FN7O2S — CID 15942543

IUPAC7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C35H30FN7O2S/c36-25-6-4-5-23(17-25)20-42-16-13-24-18-27(11-12-28(24)42)43-32-29-30(40-35(43)45)31(46-34(29)38-21-37-32)33(44)39-26-9-7-22(8-10-26)19-41-14-2-1-3-15-41/h4-13,16-18,21H,1-3,14-15,19-20H2,(H,39,44)(H,40,45)
InChIKeyVMDKLCNZJQANLI-UHFFFAOYSA-N
MW631.74 g/mol
LogP7.76
Rot. Bonds7

About 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 15942543) has the molecular formula C35H30FN7O2S and a molecular weight of 631.74 g/mol. Its IUPAC name is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID15942543
Molecular FormulaC35H30FN7O2S
Molecular Weight631.74 g/mol
Exact Mass631.22
IUPAC Name7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C35H30FN7O2S/c36-25-6-4-5-23(17-25)20-42-16-13-24-18-27(11-12-28(24)42)43-32-29-30(40-35(43)45)31(46-34(29)38-21-37-32)33(44)39-26-9-7-22(8-10-26)19-41-14-2-1-3-15-41/h4-13,16-18,21H,1-3,14-15,19-20H2,(H,39,44)(H,40,45)
InChIKeyVMDKLCNZJQANLI-UHFFFAOYSA-N
XLogP7.76
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 15942543) is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is VMDKLCNZJQANLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O2S/c36-25-6-4-5-23(17-25)20-42-16-13-24-18-27(11-12-28(24)42)43-32-29-30(40-35(43)45)31(46-34(29)38-21-37-32)33(44)39-26-9-7-22(8-10-26)19-41-14-2-1-3-15-41/h4-13,16-18,21H,1-3,14-15,19-20H2,(H,39,44)(H,40,45).
What are the key properties of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 631.74 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 15942543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).