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

C31H27Cl3F2N6O2S — CID 165158721

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C31H27Cl3F2N6O2S/c1-5-18(43)40-8-9-41-15(11-40)12-45-29-21-28(22(34)19(24(29)36)20-23(35)16(32)10-17(33)25(20)37)42(31(44)39-30(21)41)27-14(4)6-7-38-26(27)13(2)3/h5-7,10,13,15H,1,8-9,11-12,37H2,2-4H3
InChIKeyMEEAZIIFIODDKH-UHFFFAOYSA-N
MW692.02 g/mol
LogP7.01
Rot. Bonds4

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

12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 165158721) has the molecular formula C31H27Cl3F2N6O2S and a molecular weight of 692.02 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 CID165158721
Molecular FormulaC31H27Cl3F2N6O2S
Molecular Weight692.02 g/mol
Exact Mass690.09
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C31H27Cl3F2N6O2S/c1-5-18(43)40-8-9-41-15(11-40)12-45-29-21-28(22(34)19(24(29)36)20-23(35)16(32)10-17(33)25(20)37)42(31(44)39-30(21)41)27-14(4)6-7-38-26(27)13(2)3/h5-7,10,13,15H,1,8-9,11-12,37H2,2-4H3
InChIKeyMEEAZIIFIODDKH-UHFFFAOYSA-N
XLogP7.01
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.02
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 165158721) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-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)-13-chloro-11-fluoro-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 MEEAZIIFIODDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3F2N6O2S/c1-5-18(43)40-8-9-41-15(11-40)12-45-29-21-28(22(34)19(24(29)36)20-23(35)16(32)10-17(33)25(20)37)42(31(44)39-30(21)41)27-14(4)6-7-38-26(27)13(2)3/h5-7,10,13,15H,1,8-9,11-12,37H2,2-4H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 692.02 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-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 165158721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).