12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C30H27Cl2F2N7O2S — CID 165159740

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C30H27Cl2F2N7O2S/c1-5-18(42)39-8-9-40-15(11-39)12-44-27-20-28(40)38-30(43)41(26-14(4)6-7-36-24(26)13(2)3)29(20)37-25(22(27)34)19-21(33)16(31)10-17(32)23(19)35/h5-7,10,13,15H,1,8-9,11-12,35H2,2-4H3
InChIKeyZMLIZVAOCFVVOP-UHFFFAOYSA-N
MW658.56 g/mol
LogP5.75
Rot. Bonds4

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 165159740) has the molecular formula C30H27Cl2F2N7O2S and a molecular weight of 658.56 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
PubChem CID165159740
Molecular FormulaC30H27Cl2F2N7O2S
Molecular Weight658.56 g/mol
Exact Mass657.13
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C30H27Cl2F2N7O2S/c1-5-18(42)39-8-9-40-15(11-39)12-44-27-20-28(40)38-30(43)41(26-14(4)6-7-36-24(26)13(2)3)29(20)37-25(22(27)34)19-21(33)16(31)10-17(32)23(19)35/h5-7,10,13,15H,1,8-9,11-12,35H2,2-4H3
InChIKeyZMLIZVAOCFVVOP-UHFFFAOYSA-N
XLogP5.75
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 165159740) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.
What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The InChIKey is ZMLIZVAOCFVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F2N7O2S/c1-5-18(42)39-8-9-40-15(11-39)12-44-27-20-28(40)38-30(43)41(26-14(4)6-7-36-24(26)13(2)3)29(20)37-25(22(27)34)19-21(33)16(31)10-17(32)23(19)35/h5-7,10,13,15H,1,8-9,11-12,35H2,2-4H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 658.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 165159740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).