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

C29H26FN7O2S — CID 15942544

IUPAC7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCN1CCC(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc3c(ccn3Cc3cccc(F)c3)c2)CC1
InChIInChI=1S/C29H26FN7O2S/c1-35-10-8-20(9-11-35)33-27(38)25-24-23-26(31-16-32-28(23)40-25)37(29(39)34-24)21-5-6-22-18(14-21)7-12-36(22)15-17-3-2-4-19(30)13-17/h2-7,12-14,16,20H,8-11,15H2,1H3,(H,33,38)(H,34,39)
InChIKeyYUVNHVSMSLFFNJ-UHFFFAOYSA-N
MW555.64 g/mol
LogP5.34
Rot. Bonds5

About 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-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]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 15942544) has the molecular formula C29H26FN7O2S and a molecular weight of 555.64 g/mol. Its IUPAC name is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-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]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID15942544
Molecular FormulaC29H26FN7O2S
Molecular Weight555.64 g/mol
Exact Mass555.19
IUPAC Name7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCN1CCC(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc3c(ccn3Cc3cccc(F)c3)c2)CC1
InChIInChI=1S/C29H26FN7O2S/c1-35-10-8-20(9-11-35)33-27(38)25-24-23-26(31-16-32-28(23)40-25)37(29(39)34-24)21-5-6-22-18(14-21)7-12-36(22)15-17-3-2-4-19(30)13-17/h2-7,12-14,16,20H,8-11,15H2,1H3,(H,33,38)(H,34,39)
InChIKeyYUVNHVSMSLFFNJ-UHFFFAOYSA-N
XLogP5.34
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-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]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 15942544) is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-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]-N-(1-methylpiperidin-4-yl)-6-oxo-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]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN1CCC(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc3c(ccn3Cc3cccc(F)c3)c2)CC1.
What is the InChIKey of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-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 YUVNHVSMSLFFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2S/c1-35-10-8-20(9-11-35)33-27(38)25-24-23-26(31-16-32-28(23)40-25)37(29(39)34-24)21-5-6-22-18(14-21)7-12-36(22)15-17-3-2-4-19(30)13-17/h2-7,12-14,16,20H,8-11,15H2,1H3,(H,33,38)(H,34,39).
What are the key properties of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-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]-N-(1-methylpiperidin-4-yl)-6-oxo-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 555.64 g/mol, XLogP of 5.34, 5 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]-N-(1-methylpiperidin-4-yl)-6-oxo-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 15942544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).