11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H30ClF2N5O4S — CID 165159139

IUPAC11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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(-c5ccccc5F)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C32H30ClF2N5O4S/c1-6-22(41)38-13-18(5)39-19(14-38)15-45(43,44)30-24-29(26(35)23(25(30)33)20-9-7-8-10-21(20)34)40(32(42)37-31(24)39)28-17(4)11-12-36-27(28)16(2)3/h6-12,16,18-19H,1,13-15H2,2-5H3
InChIKeyGJMIAJIISWYJNH-UHFFFAOYSA-N
MW654.14 g/mol
LogP5.19
Rot. Bonds4

About 11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 165159139) has the molecular formula C32H30ClF2N5O4S and a molecular weight of 654.14 g/mol. Its IUPAC name is 11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID165159139
Molecular FormulaC32H30ClF2N5O4S
Molecular Weight654.14 g/mol
Exact Mass653.17
IUPAC Name11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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(-c5ccccc5F)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C32H30ClF2N5O4S/c1-6-22(41)38-13-18(5)39-19(14-38)15-45(43,44)30-24-29(26(35)23(25(30)33)20-9-7-8-10-21(20)34)40(32(42)37-31(24)39)28-17(4)11-12-36-27(28)16(2)3/h6-12,16,18-19H,1,13-15H2,2-5H3
InChIKeyGJMIAJIISWYJNH-UHFFFAOYSA-N
XLogP5.19
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165159139) is 11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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(-c5ccccc5F)c(Cl)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 GJMIAJIISWYJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O4S/c1-6-22(41)38-13-18(5)39-19(14-38)15-45(43,44)30-24-29(26(35)23(25(30)33)20-9-7-8-10-21(20)34)40(32(42)37-31(24)39)28-17(4)11-12-36-27(28)16(2)3/h6-12,16,18-19H,1,13-15H2,2-5H3.
What are the key properties of 11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 654.14 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-fluoro-12-(2-fluorophenyl)-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 165159139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).