15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C36H34ClFN6O2 — CID 166056282

IUPAC15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5cccc6cccc(Cl)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H34ClFN6O2/c1-6-28(45)42-18-23-16-40-32-34(43(23)17-21(42)5)25-15-27(38)31(24-11-7-9-22-10-8-12-26(37)29(22)24)41-35(25)44(36(32)46)33-20(4)13-14-39-30(33)19(2)3/h6-15,19,21,23,40H,1,16-18H2,2-5H3
InChIKeyVHGQYVJEJUJGLV-UHFFFAOYSA-N
MW637.16 g/mol
LogP6.84
Rot. Bonds4

About 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056282) has the molecular formula C36H34ClFN6O2 and a molecular weight of 637.16 g/mol. Its IUPAC name is 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166056282
Molecular FormulaC36H34ClFN6O2
Molecular Weight637.16 g/mol
Exact Mass636.24
IUPAC Name15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5cccc6cccc(Cl)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H34ClFN6O2/c1-6-28(45)42-18-23-16-40-32-34(43(23)17-21(42)5)25-15-27(38)31(24-11-7-9-22-10-8-12-26(37)29(22)24)41-35(25)44(36(32)46)33-20(4)13-14-39-30(33)19(2)3/h6-15,19,21,23,40H,1,16-18H2,2-5H3
InChIKeyVHGQYVJEJUJGLV-UHFFFAOYSA-N
XLogP6.84
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056282) is 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5cccc6cccc(Cl)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is VHGQYVJEJUJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClFN6O2/c1-6-28(45)42-18-23-16-40-32-34(43(23)17-21(42)5)25-15-27(38)31(24-11-7-9-22-10-8-12-26(37)29(22)24)41-35(25)44(36(32)46)33-20(4)13-14-39-30(33)19(2)3/h6-15,19,21,23,40H,1,16-18H2,2-5H3.
What are the key properties of 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 637.16 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(8-chloronaphthalen-1-yl)-16-fluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).