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

C36H39ClFN7O4 — CID 166069087

IUPAC(4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESCCNC/C=C/C(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/C36H39ClFN7O4/c1-7-39-14-9-12-27(47)43-18-25-35(48)42(6)33-32(44(25)17-21(43)5)22-16-23(37)30(28-24(38)10-8-11-26(28)46)41-34(22)45(36(33)49)31-20(4)13-15-40-29(31)19(2)3/h8-13,15-16,19,21,25,39,46H,7,14,17-18H2,1-6H3/b12-9+/t21-,25-/m1/s1
InChIKeyGNRHHNYDOUKQSW-RQHMAMAXSA-N
MW688.20 g/mol
LogP4.93
Rot. Bonds7

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

(4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 166069087) has the molecular formula C36H39ClFN7O4 and a molecular weight of 688.20 g/mol. Its IUPAC name is (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID166069087
Molecular FormulaC36H39ClFN7O4
Molecular Weight688.20 g/mol
Exact Mass687.27
IUPAC Name(4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESCCNC/C=C/C(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
InChIInChI=1S/C36H39ClFN7O4/c1-7-39-14-9-12-27(47)43-18-25-35(48)42(6)33-32(44(25)17-21(43)5)22-16-23(37)30(28-24(38)10-8-11-26(28)46)41-34(22)45(36(33)49)31-20(4)13-15-40-29(31)19(2)3/h8-13,15-16,19,21,25,39,46H,7,14,17-18H2,1-6H3/b12-9+/t21-,25-/m1/s1
InChIKeyGNRHHNYDOUKQSW-RQHMAMAXSA-N
XLogP4.93
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.20
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166069087) is (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is CCNC/C=C/C(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.
What is the InChIKey of (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 GNRHHNYDOUKQSW-RQHMAMAXSA-N. The full InChI is InChI=1S/C36H39ClFN7O4/c1-7-39-14-9-12-27(47)43-18-25-35(48)42(6)33-32(44(25)17-21(43)5)22-16-23(37)30(28-24(38)10-8-11-26(28)46)41-34(22)45(36(33)49)31-20(4)13-15-40-29(31)19(2)3/h8-13,15-16,19,21,25,39,46H,7,14,17-18H2,1-6H3/b12-9+/t21-,25-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 688.20 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-5-[(E)-4-(ethylamino)but-2-enoyl]-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 166069087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).