16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C33H33ClFN5O3 — CID 166055934

IUPAC16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)CCC2C1
InChIInChI=1S/C33H33ClFN5O3/c1-6-26(42)38-15-19(5)39-20(16-38)10-11-21-31(39)22-14-23(34)29(27-24(35)8-7-9-25(27)41)37-32(22)40(33(21)43)30-18(4)12-13-36-28(30)17(2)3/h6-9,12-14,17,19-20,41H,1,10-11,15-16H2,2-5H3
InChIKeyGVNUPJITXSTFMF-UHFFFAOYSA-N
MW602.11 g/mol
LogP5.92
Rot. Bonds4

About 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166055934) has the molecular formula C33H33ClFN5O3 and a molecular weight of 602.11 g/mol. Its IUPAC name is 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166055934
Molecular FormulaC33H33ClFN5O3
Molecular Weight602.11 g/mol
Exact Mass601.23
IUPAC Name16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)CCC2C1
InChIInChI=1S/C33H33ClFN5O3/c1-6-26(42)38-15-19(5)39-20(16-38)10-11-21-31(39)22-14-23(34)29(27-24(35)8-7-9-25(27)41)37-32(22)40(33(21)43)30-18(4)12-13-36-28(30)17(2)3/h6-9,12-14,17,19-20,41H,1,10-11,15-16H2,2-5H3
InChIKeyGVNUPJITXSTFMF-UHFFFAOYSA-N
XLogP5.92
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166055934) is 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)CCC2C1.
What is the InChIKey of 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is GVNUPJITXSTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN5O3/c1-6-26(42)38-15-19(5)39-20(16-38)10-11-21-31(39)22-14-23(34)29(27-24(35)8-7-9-25(27)41)37-32(22)40(33(21)43)30-18(4)12-13-36-28(30)17(2)3/h6-9,12-14,17,19-20,41H,1,10-11,15-16H2,2-5H3.
What are the key properties of 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 602.11 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166055934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).