7-(2-fluoro-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

C26H22FN5O3S — CID 129220338

IUPAC7-(2-fluoro-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
SMILESO=C(N[C@@H]1CCCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1F
InChIInChI=1S/C26H22FN5O3S/c27-18-13-17(35-16-6-2-1-3-7-16)8-9-19(18)32-20-10-12-29-25-21(20)22(31-26(32)34)23(36-25)24(33)30-15-5-4-11-28-14-15/h1-3,6-10,12-13,15,28H,4-5,11,14H2,(H,30,33)(H,31,34)/t15-/m1/s1
InChIKeyMWIIJABSEUUWSO-OAHLLOKOSA-N
MW503.56 g/mol
LogP5.39
Rot. Bonds5

About 7-(2-fluoro-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-(2-fluoro-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 129220338) has the molecular formula C26H22FN5O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 7-(2-fluoro-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-(2-fluoro-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 CID129220338
Molecular FormulaC26H22FN5O3S
Molecular Weight503.56 g/mol
Exact Mass503.14
IUPAC Name7-(2-fluoro-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
SMILESO=C(N[C@@H]1CCCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1F
InChIInChI=1S/C26H22FN5O3S/c27-18-13-17(35-16-6-2-1-3-7-16)8-9-19(18)32-20-10-12-29-25-21(20)22(31-26(32)34)23(36-25)24(33)30-15-5-4-11-28-14-15/h1-3,6-10,12-13,15,28H,4-5,11,14H2,(H,30,33)(H,31,34)/t15-/m1/s1
InChIKeyMWIIJABSEUUWSO-OAHLLOKOSA-N
XLogP5.39
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-(2-fluoro-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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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-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-(2-fluoro-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 129220338) is 7-(2-fluoro-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-(2-fluoro-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-(2-fluoro-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 O=C(N[C@@H]1CCCNC1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1F.
What is the InChIKey of 7-(2-fluoro-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 MWIIJABSEUUWSO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22FN5O3S/c27-18-13-17(35-16-6-2-1-3-7-16)8-9-19(18)32-20-10-12-29-25-21(20)22(31-26(32)34)23(36-25)24(33)30-15-5-4-11-28-14-15/h1-3,6-10,12-13,15,28H,4-5,11,14H2,(H,30,33)(H,31,34)/t15-/m1/s1.
What are the key properties of 7-(2-fluoro-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-(2-fluoro-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 503.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-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 129220338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).