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

C36H36ClF2N5O4 — CID 167409960

IUPAC(4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/C36H36ClF2N5O4/c1-8-26(46)42-16-24-35(47)41(7)34-33(43(24)15-19(42)6)21-14-22(37)27(28-23(38)10-9-11-25(28)45)29(39)31(21)44(36(34)48)32-20(17(2)3)12-13-40-30(32)18(4)5/h8-14,17-19,24,45H,1,15-16H2,2-7H3/t19-,24-/m1/s1
InChIKeyXYHBKUKBLDLPFO-NTKDMRAZSA-N
MW676.16 g/mol
LogP6.50
Rot. Bonds5

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

(4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409960) has the molecular formula C36H36ClF2N5O4 and a molecular weight of 676.16 g/mol. Its IUPAC name is (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name(4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID167409960
Molecular FormulaC36H36ClF2N5O4
Molecular Weight676.16 g/mol
Exact Mass675.24
IUPAC Name(4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/C36H36ClF2N5O4/c1-8-26(46)42-16-24-35(47)41(7)34-33(43(24)15-19(42)6)21-14-22(37)27(28-23(38)10-9-11-25(28)45)29(39)31(21)44(36(34)48)32-20(17(2)3)12-13-40-30(32)18(4)5/h8-14,17-19,24,45H,1,15-16H2,2-7H3/t19-,24-/m1/s1
InChIKeyXYHBKUKBLDLPFO-NTKDMRAZSA-N
XLogP6.50
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.16
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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 (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409960) is (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ccnc4C(C)C)c3=O)N2C[C@H]1C.
What is the InChIKey of (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is XYHBKUKBLDLPFO-NTKDMRAZSA-N. The full InChI is InChI=1S/C36H36ClF2N5O4/c1-8-26(46)42-16-24-35(47)41(7)34-33(43(24)15-19(42)6)21-14-22(37)27(28-23(38)10-9-11-25(28)45)29(39)31(21)44(36(34)48)32-20(17(2)3)12-13-40-30(32)18(4)5/h8-14,17-19,24,45H,1,15-16H2,2-7H3/t19-,24-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 676.16 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).