5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H26FN5O3S — CID 175139311

IUPAC5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESNc1ccc2c3c(c(C(=O)N[C@H]4CNC[C@@H]4F)sc13)C(N)C(=O)C2(N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H26FN5O3S/c29-18-12-33-13-20(18)34-27(36)25-22-21-17(10-11-19(30)24(21)38-25)28(32,26(35)23(22)31)14-6-8-16(9-7-14)37-15-4-2-1-3-5-15/h1-11,18,20,23,33H,12-13,30-32H2,(H,34,36)/t18-,20-,23?,28?/m0/s1
InChIKeyJYIRTLYOMFYQTK-IIUHGHKTSA-N
MW531.61 g/mol
LogP3.10
Rot. Bonds5

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

5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175139311) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175139311
Molecular FormulaC28H26FN5O3S
Molecular Weight531.61 g/mol
Exact Mass531.17
IUPAC Name5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESNc1ccc2c3c(c(C(=O)N[C@H]4CNC[C@@H]4F)sc13)C(N)C(=O)C2(N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H26FN5O3S/c29-18-12-33-13-20(18)34-27(36)25-22-21-17(10-11-19(30)24(21)38-25)28(32,26(35)23(22)31)14-6-8-16(9-7-14)37-15-4-2-1-3-5-15/h1-11,18,20,23,33H,12-13,30-32H2,(H,34,36)/t18-,20-,23?,28?/m0/s1
InChIKeyJYIRTLYOMFYQTK-IIUHGHKTSA-N
XLogP3.10
TPSA145.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175139311) is 5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Nc1ccc2c3c(c(C(=O)N[C@H]4CNC[C@@H]4F)sc13)C(N)C(=O)C2(N)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is JYIRTLYOMFYQTK-IIUHGHKTSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c29-18-12-33-13-20(18)34-27(36)25-22-21-17(10-11-19(30)24(21)38-25)28(32,26(35)23(22)31)14-6-8-16(9-7-14)37-15-4-2-1-3-5-15/h1-11,18,20,23,33H,12-13,30-32H2,(H,34,36)/t18-,20-,23?,28?/m0/s1.
What are the key properties of 5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 3.10, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175139311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).