12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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

C32H29Cl2F3N6O4S — CID 165158598

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C32H29Cl2F3N6O4S/c1-6-19(44)41-10-15(5)42-16(11-41)12-48(46,47)30-22-29(24(36)20(25(30)37)21-23(35)17(33)9-18(34)26(21)38)43(32(45)40-31(22)42)28-14(4)7-8-39-27(28)13(2)3/h6-9,13,15-16H,1,10-12,38H2,2-5H3
InChIKeyNKZLEQPFOHULAV-UHFFFAOYSA-N
MW721.59 g/mol
LogP5.56
Rot. Bonds4

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 165158598) has the molecular formula C32H29Cl2F3N6O4S and a molecular weight of 721.59 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 CID165158598
Molecular FormulaC32H29Cl2F3N6O4S
Molecular Weight721.59 g/mol
Exact Mass720.13
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C32H29Cl2F3N6O4S/c1-6-19(44)41-10-15(5)42-16(11-41)12-48(46,47)30-22-29(24(36)20(25(30)37)21-23(35)17(33)9-18(34)26(21)38)43(32(45)40-31(22)42)28-14(4)7-8-39-27(28)13(2)3/h6-9,13,15-16H,1,10-12,38H2,2-5H3
InChIKeyNKZLEQPFOHULAV-UHFFFAOYSA-N
XLogP5.56
TPSA131.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.59
LogP ≤ 55.56
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)-11,13-difluoro-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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 165158598) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 NKZLEQPFOHULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2F3N6O4S/c1-6-19(44)41-10-15(5)42-16(11-41)12-48(46,47)30-22-29(24(36)20(25(30)37)21-23(35)17(33)9-18(34)26(21)38)43(32(45)40-31(22)42)28-14(4)7-8-39-27(28)13(2)3/h6-9,13,15-16H,1,10-12,38H2,2-5H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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 721.59 g/mol, XLogP of 5.56, 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)-11,13-difluoro-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 165158598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).