(4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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

C35H37ClFN7O4 — CID 166069085

IUPAC(4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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
SMILESCNC/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/C35H37ClFN7O4/c1-18(2)28-30(19(3)12-14-39-28)44-33-21(15-22(36)29(40-33)27-23(37)9-7-10-25(27)45)31-32(35(44)48)41(6)34(47)24-17-42(20(4)16-43(24)31)26(46)11-8-13-38-5/h7-12,14-15,18,20,24,38,45H,13,16-17H2,1-6H3/b11-8+/t20-,24-/m1/s1
InChIKeyCHJBZQPMKQORGE-NHWFVYLBSA-N
MW674.18 g/mol
LogP4.54
Rot. Bonds6

About (4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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 166069085) has the molecular formula C35H37ClFN7O4 and a molecular weight of 674.18 g/mol. Its IUPAC name is (4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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 CID166069085
Molecular FormulaC35H37ClFN7O4
Molecular Weight674.18 g/mol
Exact Mass673.26
IUPAC Name(4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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
SMILESCNC/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/C35H37ClFN7O4/c1-18(2)28-30(19(3)12-14-39-28)44-33-21(15-22(36)29(40-33)27-23(37)9-7-10-25(27)45)31-32(35(44)48)41(6)34(47)24-17-42(20(4)16-43(24)31)26(46)11-8-13-38-5/h7-12,14-15,18,20,24,38,45H,13,16-17H2,1-6H3/b11-8+/t20-,24-/m1/s1
InChIKeyCHJBZQPMKQORGE-NHWFVYLBSA-N
XLogP4.54
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.18
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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 166069085) is (4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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 CNC/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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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 CHJBZQPMKQORGE-NHWFVYLBSA-N. The full InChI is InChI=1S/C35H37ClFN7O4/c1-18(2)28-30(19(3)12-14-39-28)44-33-21(15-22(36)29(40-33)27-23(37)9-7-10-25(27)45)31-32(35(44)48)41(6)34(47)24-17-42(20(4)16-43(24)31)26(46)11-8-13-38-5/h7-12,14-15,18,20,24,38,45H,13,16-17H2,1-6H3/b11-8+/t20-,24-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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 674.18 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-[(E)-4-(methylamino)but-2-enoyl]-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 166069085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).