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

C33H32FN5O4S — CID 175131533

IUPAC5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1C[C@H](F)C[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C33H32FN5O4S/c1-3-25(40)39-15-18(34)14-19(16-39)38-32(42)30-27-26-23(11-12-24(35)29(26)44-30)33(37,31(41)28(27)36)22-10-9-21(13-17(22)2)43-20-7-5-4-6-8-20/h3-13,18-19,28H,1,14-16,35-37H2,2H3,(H,38,42)/t18-,19-,28?,33?/m1/s1
InChIKeyARACXSFKAWQTEJ-QJFVFDDQSA-N
MW613.72 g/mol
LogP4.22
Rot. Bonds6

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

5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175131533) has the molecular formula C33H32FN5O4S and a molecular weight of 613.72 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175131533
Molecular FormulaC33H32FN5O4S
Molecular Weight613.72 g/mol
Exact Mass613.22
IUPAC Name5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1C[C@H](F)C[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1
InChIInChI=1S/C33H32FN5O4S/c1-3-25(40)39-15-18(34)14-19(16-39)38-32(42)30-27-26-23(11-12-24(35)29(26)44-30)33(37,31(41)28(27)36)22-10-9-21(13-17(22)2)43-20-7-5-4-6-8-20/h3-13,18-19,28H,1,14-16,35-37H2,2H3,(H,38,42)/t18-,19-,28?,33?/m1/s1
InChIKeyARACXSFKAWQTEJ-QJFVFDDQSA-N
XLogP4.22
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175131533) is 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1C[C@H](F)C[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1.
What is the InChIKey of 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is ARACXSFKAWQTEJ-QJFVFDDQSA-N. The full InChI is InChI=1S/C33H32FN5O4S/c1-3-25(40)39-15-18(34)14-19(16-39)38-32(42)30-27-26-23(11-12-24(35)29(26)44-30)33(37,31(41)28(27)36)22-10-9-21(13-17(22)2)43-20-7-5-4-6-8-20/h3-13,18-19,28H,1,14-16,35-37H2,2H3,(H,38,42)/t18-,19-,28?,33?/m1/s1.
What are the key properties of 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 613.72 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175131533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).