12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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

C33H30Cl3F2N7O3 — CID 165158650

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C33H30Cl3F2N7O3/c1-7-19(46)43-11-15(5)44-18(12-43)32(47)42(6)29-22-30(25(38)20(23(29)36)21-24(37)16(34)10-17(35)26(21)39)45(33(48)41-31(22)44)28-14(4)8-9-40-27(28)13(2)3/h7-10,13,15,18H,1,11-12,39H2,2-6H3
InChIKeyDXQUMGXSZSJDEO-UHFFFAOYSA-N
MW717.00 g/mol
LogP6.27
Rot. Bonds4

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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-chloro-13-fluoro-3,9-dimethyl-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 165158650) has the molecular formula C33H30Cl3F2N7O3 and a molecular weight of 717.00 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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-chloro-13-fluoro-3,9-dimethyl-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 CID165158650
Molecular FormulaC33H30Cl3F2N7O3
Molecular Weight717.00 g/mol
Exact Mass715.14
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)C(=O)C2C1
InChIInChI=1S/C33H30Cl3F2N7O3/c1-7-19(46)43-11-15(5)44-18(12-43)32(47)42(6)29-22-30(25(38)20(23(29)36)21-24(37)16(34)10-17(35)26(21)39)45(33(48)41-31(22)44)28-14(4)8-9-40-27(28)13(2)3/h7-10,13,15,18H,1,11-12,39H2,2-6H3
InChIKeyDXQUMGXSZSJDEO-UHFFFAOYSA-N
XLogP6.27
TPSA117.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.00
LogP ≤ 56.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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-chloro-13-fluoro-3,9-dimethyl-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 165158650) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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-chloro-13-fluoro-3,9-dimethyl-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-chloro-13-fluoro-3,9-dimethyl-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)C(=O)C2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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 DXQUMGXSZSJDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl3F2N7O3/c1-7-19(46)43-11-15(5)44-18(12-43)32(47)42(6)29-22-30(25(38)20(23(29)36)21-24(37)16(34)10-17(35)26(21)39)45(33(48)41-31(22)44)28-14(4)8-9-40-27(28)13(2)3/h7-10,13,15,18H,1,11-12,39H2,2-6H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-3,9-dimethyl-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-chloro-13-fluoro-3,9-dimethyl-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 717.00 g/mol, XLogP of 6.27, 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-chloro-13-fluoro-3,9-dimethyl-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 165158650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).