12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C31H29Cl3FN7O4S — CID 165159855

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H29Cl3FN7O4S/c1-6-19(43)40-10-15(5)41-16(11-40)12-47(45,46)28-21-29(38-26(22(28)34)20-23(35)17(32)9-18(33)24(20)36)42(31(44)39-30(21)41)27-14(4)7-8-37-25(27)13(2)3/h6-9,13,15-16H,1,10-12,36H2,2-5H3
InChIKeyZHVWKJAEVLZYOU-UHFFFAOYSA-N
MW721.04 g/mol
LogP5.34
Rot. Bonds4

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 165159855) has the molecular formula C31H29Cl3FN7O4S and a molecular weight of 721.04 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 CID165159855
Molecular FormulaC31H29Cl3FN7O4S
Molecular Weight721.04 g/mol
Exact Mass719.11
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H29Cl3FN7O4S/c1-6-19(43)40-10-15(5)41-16(11-40)12-47(45,46)28-21-29(38-26(22(28)34)20-23(35)17(32)9-18(33)24(20)36)42(31(44)39-30(21)41)27-14(4)7-8-37-25(27)13(2)3/h6-9,13,15-16H,1,10-12,36H2,2-5H3
InChIKeyZHVWKJAEVLZYOU-UHFFFAOYSA-N
XLogP5.34
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.04
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 165159855) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 ZHVWKJAEVLZYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl3FN7O4S/c1-6-19(43)40-10-15(5)41-16(11-40)12-47(45,46)28-21-29(38-26(22(28)34)20-23(35)17(32)9-18(33)24(20)36)42(31(44)39-30(21)41)27-14(4)7-8-37-25(27)13(2)3/h6-9,13,15-16H,1,10-12,36H2,2-5H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 721.04 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 165159855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).