7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H24FN5O3S — CID 129220738

IUPAC7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1c(N2C(=O)Nc3c(C(=O)N[C@@H]4CCCNC4)sc4nccc2c34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C27H24FN5O3S/c1-15-18(9-10-20(22(15)28)36-17-7-3-2-4-8-17)33-19-11-13-30-26-21(19)23(32-27(33)35)24(37-26)25(34)31-16-6-5-12-29-14-16/h2-4,7-11,13,16,29H,5-6,12,14H2,1H3,(H,31,34)(H,32,35)/t16-/m1/s1
InChIKeyZTKFPZNQUBGAER-MRXNPFEDSA-N
MW517.59 g/mol
LogP5.70
Rot. Bonds5

About 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220738) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129220738
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC Name7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1c(N2C(=O)Nc3c(C(=O)N[C@@H]4CCCNC4)sc4nccc2c34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C27H24FN5O3S/c1-15-18(9-10-20(22(15)28)36-17-7-3-2-4-8-17)33-19-11-13-30-26-21(19)23(32-27(33)35)24(37-26)25(34)31-16-6-5-12-29-14-16/h2-4,7-11,13,16,29H,5-6,12,14H2,1H3,(H,31,34)(H,32,35)/t16-/m1/s1
InChIKeyZTKFPZNQUBGAER-MRXNPFEDSA-N
XLogP5.70
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475105
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222626
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474771
7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219953
7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220629
7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475098
7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475312
7-[2-methyl-4-(2-propan-2-yloxyphenoxy)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475280
N-cyclopentyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234035
6-oxo-7-(6-phenoxy-3-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475156
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219907
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474998

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220738) is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1c(N2C(=O)Nc3c(C(=O)N[C@@H]4CCCNC4)sc4nccc2c34)ccc(Oc2ccccc2)c1F.
What is the InChIKey of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is ZTKFPZNQUBGAER-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-15-18(9-10-20(22(15)28)36-17-7-3-2-4-8-17)33-19-11-13-30-26-21(19)23(32-27(33)35)24(37-26)25(34)31-16-6-5-12-29-14-16/h2-4,7-11,13,16,29H,5-6,12,14H2,1H3,(H,31,34)(H,32,35)/t16-/m1/s1.
What are the key properties of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).