12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

C32H29Cl2F2N7O3 — CID 165158701

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C32H29Cl2F2N7O3/c1-6-21(44)41-9-10-42-20(13-41)31(45)40(5)29-23-19(11-16(24(29)35)22-25(36)17(33)12-18(34)26(22)37)43(32(46)39-30(23)42)28-15(4)7-8-38-27(28)14(2)3/h6-8,11-12,14,20H,1,9-10,13,37H2,2-5H3
InChIKeyJQPSLBCGSZXVBK-UHFFFAOYSA-N
MW668.53 g/mol
LogP5.23
Rot. Bonds4

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (PubChem CID 165158701) has the molecular formula C32H29Cl2F2N7O3 and a molecular weight of 668.53 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.

Molecular Properties

Compound Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
PubChem CID165158701
Molecular FormulaC32H29Cl2F2N7O3
Molecular Weight668.53 g/mol
Exact Mass667.17
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C32H29Cl2F2N7O3/c1-6-21(44)41-9-10-42-20(13-41)31(45)40(5)29-23-19(11-16(24(29)35)22-25(36)17(33)12-18(34)26(22)37)43(32(46)39-30(23)42)28-15(4)7-8-38-27(28)14(2)3/h6-8,11-12,14,20H,1,9-10,13,37H2,2-5H3
InChIKeyJQPSLBCGSZXVBK-UHFFFAOYSA-N
XLogP5.23
TPSA117.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.53
LogP ≤ 55.23
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)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione 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)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?
The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (CID 165158701) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.
What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?
The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?
The InChIKey is JQPSLBCGSZXVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2F2N7O3/c1-6-21(44)41-9-10-42-20(13-41)31(45)40(5)29-23-19(11-16(24(29)35)22-25(36)17(33)12-18(34)26(22)37)43(32(46)39-30(23)42)28-15(4)7-8-38-27(28)14(2)3/h6-8,11-12,14,20H,1,9-10,13,37H2,2-5H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione has a molecular weight of 668.53 g/mol, XLogP of 5.23, 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)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is sourced from PubChem (CID 165158701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).