16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C38H43ClF2N6O3 — CID 166055714

IUPAC16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C38H43ClF2N6O3/c1-8-29(49)45-20-24-19-44(16-10-15-43(6)7)37-36(46(24)18-23(45)5)25-17-26(39)30(31-27(40)11-9-12-28(31)48)32(41)35(25)47(38(37)50)34-22(4)13-14-42-33(34)21(2)3/h8-9,11-14,17,21,23-24,48H,1,10,15-16,18-20H2,2-7H3
InChIKeyRKSYONPOXPRUEO-UHFFFAOYSA-N
MW705.25 g/mol
LogP6.49
Rot. Bonds8

About 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166055714) has the molecular formula C38H43ClF2N6O3 and a molecular weight of 705.25 g/mol. Its IUPAC name is 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166055714
Molecular FormulaC38H43ClF2N6O3
Molecular Weight705.25 g/mol
Exact Mass704.31
IUPAC Name16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C38H43ClF2N6O3/c1-8-29(49)45-20-24-19-44(16-10-15-43(6)7)37-36(46(24)18-23(45)5)25-17-26(39)30(31-27(40)11-9-12-28(31)48)32(41)35(25)47(38(37)50)34-22(4)13-14-42-33(34)21(2)3/h8-9,11-14,17,21,23-24,48H,1,10,15-16,18-20H2,2-7H3
InChIKeyRKSYONPOXPRUEO-UHFFFAOYSA-N
XLogP6.49
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.25
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166055714) is 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-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-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is RKSYONPOXPRUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF2N6O3/c1-8-29(49)45-20-24-19-44(16-10-15-43(6)7)37-36(46(24)18-23(45)5)25-17-26(39)30(31-27(40)11-9-12-28(31)48)32(41)35(25)47(38(37)50)34-22(4)13-14-42-33(34)21(2)3/h8-9,11-14,17,21,23-24,48H,1,10,15-16,18-20H2,2-7H3.
What are the key properties of 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 705.25 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-9-[3-(dimethylamino)propyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166055714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).