11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H31F2N5O3S — CID 165158607

IUPAC11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC2CSc3c(F)c(-c4ccccc4O)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C32H31F2N5O3S/c1-6-22(41)37-14-19-15-43-30-24-29(25(33)23(26(30)34)20-9-7-8-10-21(20)40)39(28-17(4)11-12-35-27(28)16(2)3)32(42)36-31(24)38(19)13-18(37)5/h6-12,16,18-19,40H,1,13-15H2,2-5H3
InChIKeyNHWJQLWBPAXTCZ-UHFFFAOYSA-N
MW603.70 g/mol
LogP5.56
Rot. Bonds4

About 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 165158607) has the molecular formula C32H31F2N5O3S and a molecular weight of 603.70 g/mol. Its IUPAC name is 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID165158607
Molecular FormulaC32H31F2N5O3S
Molecular Weight603.70 g/mol
Exact Mass603.21
IUPAC Name11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CC2CSc3c(F)c(-c4ccccc4O)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C32H31F2N5O3S/c1-6-22(41)37-14-19-15-43-30-24-29(25(33)23(26(30)34)20-9-7-8-10-21(20)40)39(28-17(4)11-12-35-27(28)16(2)3)32(42)36-31(24)38(19)13-18(37)5/h6-12,16,18-19,40H,1,13-15H2,2-5H3
InChIKeyNHWJQLWBPAXTCZ-UHFFFAOYSA-N
XLogP5.56
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165158607) is 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CC2CSc3c(F)c(-c4ccccc4O)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is NHWJQLWBPAXTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O3S/c1-6-22(41)37-14-19-15-43-30-24-29(25(33)23(26(30)34)20-9-7-8-10-21(20)40)39(28-17(4)11-12-35-27(28)16(2)3)32(42)36-31(24)38(19)13-18(37)5/h6-12,16,18-19,40H,1,13-15H2,2-5H3.
What are the key properties of 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 603.70 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-difluoro-12-(2-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 165158607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).