11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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

C32H29ClF3N5O3S — CID 165159251

IUPAC11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)SCC2C1
InChIInChI=1S/C32H29ClF3N5O3S/c1-6-20(43)39-11-16(5)40-17(12-39)13-45-30-23-29(26(36)22(24(30)33)21-19(42)8-7-18(34)25(21)35)41(32(44)38-31(23)40)28-15(4)9-10-37-27(28)14(2)3/h6-10,14,16-17,42H,1,11-13H2,2-5H3
InChIKeyFWYCBYKZMSKSBA-UHFFFAOYSA-N
MW656.13 g/mol
LogP6.35
Rot. Bonds4

About 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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 165159251) has the molecular formula C32H29ClF3N5O3S and a molecular weight of 656.13 g/mol. Its IUPAC name is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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 CID165159251
Molecular FormulaC32H29ClF3N5O3S
Molecular Weight656.13 g/mol
Exact Mass655.16
IUPAC Name11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)SCC2C1
InChIInChI=1S/C32H29ClF3N5O3S/c1-6-20(43)39-11-16(5)40-17(12-39)13-45-30-23-29(26(36)22(24(30)33)21-19(42)8-7-18(34)25(21)35)41(32(44)38-31(23)40)28-15(4)9-10-37-27(28)14(2)3/h6-10,14,16-17,42H,1,11-13H2,2-5H3
InChIKeyFWYCBYKZMSKSBA-UHFFFAOYSA-N
XLogP6.35
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.13
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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 165159251) is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)SCC2C1.
What is the InChIKey of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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 FWYCBYKZMSKSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O3S/c1-6-20(43)39-11-16(5)40-17(12-39)13-45-30-23-29(26(36)22(24(30)33)21-19(42)8-7-18(34)25(21)35)41(32(44)38-31(23)40)28-15(4)9-10-37-27(28)14(2)3/h6-10,14,16-17,42H,1,11-13H2,2-5H3.
What are the key properties of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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 656.13 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-3-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 165159251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).