(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C32H30F2N6O4 — CID 167409878

IUPAC(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C32H30F2N6O4/c1-6-23(42)38-12-13-39-21(15-38)31(43)37(5)29-28(39)18-14-20(34)26(24-19(33)8-7-9-22(24)41)36-30(18)40(32(29)44)27-17(4)10-11-35-25(27)16(2)3/h6-11,14,16,21,41H,1,12-13,15H2,2-5H3/t21-/m1/s1
InChIKeyHSFRYNZTCMFXAI-OAQYLSRUSA-N
MW600.63 g/mol
LogP4.04
Rot. Bonds4

About (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409878) has the molecular formula C32H30F2N6O4 and a molecular weight of 600.63 g/mol. Its IUPAC name is (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID167409878
Molecular FormulaC32H30F2N6O4
Molecular Weight600.63 g/mol
Exact Mass600.23
IUPAC Name(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C32H30F2N6O4/c1-6-23(42)38-12-13-39-21(15-38)31(43)37(5)29-28(39)18-14-20(34)26(24-19(33)8-7-9-22(24)41)36-30(18)40(32(29)44)27-17(4)10-11-35-25(27)16(2)3/h6-11,14,16,21,41H,1,12-13,15H2,2-5H3/t21-/m1/s1
InChIKeyHSFRYNZTCMFXAI-OAQYLSRUSA-N
XLogP4.04
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409878) is (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is HSFRYNZTCMFXAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H30F2N6O4/c1-6-23(42)38-12-13-39-21(15-38)31(43)37(5)29-28(39)18-14-20(34)26(24-19(33)8-7-9-22(24)41)36-30(18)40(32(29)44)27-17(4)10-11-35-25(27)16(2)3/h6-11,14,16,21,41H,1,12-13,15H2,2-5H3/t21-/m1/s1.
What are the key properties of (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 600.63 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).