5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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

C29H28FN5O3S — CID 175134215

IUPAC5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@H]3CNC[C@H]3F)sc3c(N)ccc1c23
InChIInChI=1S/C29H28FN5O3S/c1-14-11-16(38-15-5-3-2-4-6-15)7-8-17(14)29(33)18-9-10-20(31)25-22(18)23(24(32)27(29)36)26(39-25)28(37)35-21-13-34-12-19(21)30/h2-11,19,21,24,34H,12-13,31-33H2,1H3,(H,35,37)/t19-,21+,24?,29?/m1/s1
InChIKeyJKTAZWFWADJCIK-MLFUXNCISA-N
MW545.64 g/mol
LogP3.41
Rot. Bonds5

About 5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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-[(3S,4R)-4-fluoropyrrolidin-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 175134215) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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-[(3S,4R)-4-fluoropyrrolidin-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 CID175134215
Molecular FormulaC29H28FN5O3S
Molecular Weight545.64 g/mol
Exact Mass545.19
IUPAC Name5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@H]3CNC[C@H]3F)sc3c(N)ccc1c23
InChIInChI=1S/C29H28FN5O3S/c1-14-11-16(38-15-5-3-2-4-6-15)7-8-17(14)29(33)18-9-10-20(31)25-22(18)23(24(32)27(29)36)26(39-25)28(37)35-21-13-34-12-19(21)30/h2-11,19,21,24,34H,12-13,31-33H2,1H3,(H,35,37)/t19-,21+,24?,29?/m1/s1
InChIKeyJKTAZWFWADJCIK-MLFUXNCISA-N
XLogP3.41
TPSA145.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.41
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,4R)-4-fluoropyrrolidin-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-[(3S,4R)-4-fluoropyrrolidin-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 175134215) is 5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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-[(3S,4R)-4-fluoropyrrolidin-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-[(3S,4R)-4-fluoropyrrolidin-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 Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)N[C@H]3CNC[C@H]3F)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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 JKTAZWFWADJCIK-MLFUXNCISA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-14-11-16(38-15-5-3-2-4-6-15)7-8-17(14)29(33)18-9-10-20(31)25-22(18)23(24(32)27(29)36)26(39-25)28(37)35-21-13-34-12-19(21)30/h2-11,19,21,24,34H,12-13,31-33H2,1H3,(H,35,37)/t19-,21+,24?,29?/m1/s1.
What are the key properties of 5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-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-[(3S,4R)-4-fluoropyrrolidin-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 545.64 g/mol, XLogP of 3.41, 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,4R)-4-fluoropyrrolidin-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 175134215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).