11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione

C32H30ClFN6O4 — CID 165158638

IUPAC11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5O)c(Cl)c(c34)NC(=O)C2C1
InChIInChI=1S/C32H30ClFN6O4/c1-6-21(42)38-13-17(5)39-19(14-38)31(43)36-27-23-29(25(34)22(24(27)33)18-9-7-8-10-20(18)41)40(32(44)37-30(23)39)28-16(4)11-12-35-26(28)15(2)3/h6-12,15,17,19,41H,1,13-14H2,2-5H3,(H,36,43)
InChIKeyKYKVWVQWSKYPHL-UHFFFAOYSA-N
MW617.08 g/mol
LogP4.92
Rot. Bonds4

About 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione

11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione (PubChem CID 165158638) has the molecular formula C32H30ClFN6O4 and a molecular weight of 617.08 g/mol. Its IUPAC name is 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione.

Molecular Properties

Compound Name11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione
PubChem CID165158638
Molecular FormulaC32H30ClFN6O4
Molecular Weight617.08 g/mol
Exact Mass616.20
IUPAC Name11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5O)c(Cl)c(c34)NC(=O)C2C1
InChIInChI=1S/C32H30ClFN6O4/c1-6-21(42)38-13-17(5)39-19(14-38)31(43)36-27-23-29(25(34)22(24(27)33)18-9-7-8-10-20(18)41)40(32(44)37-30(23)39)28-16(4)11-12-35-26(28)15(2)3/h6-12,15,17,19,41H,1,13-14H2,2-5H3,(H,36,43)
InChIKeyKYKVWVQWSKYPHL-UHFFFAOYSA-N
XLogP4.92
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.08
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione?
The IUPAC name of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione (CID 165158638) is 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione.
What is the SMILES notation for 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione?
The canonical SMILES for 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5O)c(Cl)c(c34)NC(=O)C2C1.
What is the InChIKey of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione?
The InChIKey is KYKVWVQWSKYPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN6O4/c1-6-21(42)38-13-17(5)39-19(14-38)31(43)36-27-23-29(25(34)22(24(27)33)18-9-7-8-10-20(18)41)40(32(44)37-30(23)39)28-16(4)11-12-35-26(28)15(2)3/h6-12,15,17,19,41H,1,13-14H2,2-5H3,(H,36,43).
What are the key properties of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione?
11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione has a molecular weight of 617.08 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-3-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(18),11,13-tetraene-8,16-dione is sourced from PubChem (CID 165158638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).