12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one

C32H30Cl2F3N7O2 — CID 165158897

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CC2C1
InChIInChI=1S/C32H30Cl2F3N7O2/c1-6-19(45)42-9-10-43-16(13-42)12-41(5)29-22-30(25(37)20(24(29)36)21-23(35)17(33)11-18(34)26(21)38)44(32(46)40-31(22)43)28-15(4)7-8-39-27(28)14(2)3/h6-8,11,14,16H,1,9-10,12-13,38H2,2-5H3
InChIKeyBXXXPGYPBPCHKZ-UHFFFAOYSA-N
MW672.54 g/mol
LogP5.84
Rot. Bonds4

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one (PubChem CID 165158897) has the molecular formula C32H30Cl2F3N7O2 and a molecular weight of 672.54 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one.

Molecular Properties

Compound Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one
PubChem CID165158897
Molecular FormulaC32H30Cl2F3N7O2
Molecular Weight672.54 g/mol
Exact Mass671.18
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CC2C1
InChIInChI=1S/C32H30Cl2F3N7O2/c1-6-19(45)42-9-10-43-16(13-42)12-41(5)29-22-30(25(37)20(24(29)36)21-23(35)17(33)11-18(34)26(21)38)44(32(46)40-31(22)43)28-15(4)7-8-39-27(28)14(2)3/h6-8,11,14,16H,1,9-10,12-13,38H2,2-5H3
InChIKeyBXXXPGYPBPCHKZ-UHFFFAOYSA-N
XLogP5.84
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.54
LogP ≤ 55.84
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)-11,13-difluoro-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)-tetraen-16-one?
The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one (CID 165158897) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one.
What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one?
The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CC2C1.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one?
The InChIKey is BXXXPGYPBPCHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F3N7O2/c1-6-19(45)42-9-10-43-16(13-42)12-41(5)29-22-30(25(37)20(24(29)36)21-23(35)17(33)11-18(34)26(21)38)44(32(46)40-31(22)43)28-15(4)7-8-39-27(28)14(2)3/h6-8,11,14,16H,1,9-10,12-13,38H2,2-5H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-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)-tetraen-16-one has a molecular weight of 672.54 g/mol, XLogP of 5.84, 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)-11,13-difluoro-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)-tetraen-16-one is sourced from PubChem (CID 165158897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).