(4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

C26H23ClFN5O3S — CID 170562910

IUPAC(4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESCN1C(=O)[C@@H]2CN[C@@H](CS(C)(=O)=O)CN2c2c1cnc1c(F)c(-c3cccc4cccc(Cl)c34)ncc21
InChIInChI=1S/C26H23ClFN5O3S/c1-32-19-10-31-24-17(25(19)33-12-15(13-37(2,35)36)29-11-20(33)26(32)34)9-30-23(22(24)28)16-7-3-5-14-6-4-8-18(27)21(14)16/h3-10,15,20,29H,11-13H2,1-2H3/t15-,20+/m1/s1
InChIKeyCPFHADGOTANZMM-QRWLVFNGSA-N
MW540.02 g/mol
LogP3.41
Rot. Bonds3

About (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one

(4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (PubChem CID 170562910) has the molecular formula C26H23ClFN5O3S and a molecular weight of 540.02 g/mol. Its IUPAC name is (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.

Molecular Properties

Compound Name(4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
PubChem CID170562910
Molecular FormulaC26H23ClFN5O3S
Molecular Weight540.02 g/mol
Exact Mass539.12
IUPAC Name(4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
SMILESCN1C(=O)[C@@H]2CN[C@@H](CS(C)(=O)=O)CN2c2c1cnc1c(F)c(-c3cccc4cccc(Cl)c34)ncc21
InChIInChI=1S/C26H23ClFN5O3S/c1-32-19-10-31-24-17(25(19)33-12-15(13-37(2,35)36)29-11-20(33)26(32)34)9-30-23(22(24)28)16-7-3-5-14-6-4-8-18(27)21(14)16/h3-10,15,20,29H,11-13H2,1-2H3/t15-,20+/m1/s1
InChIKeyCPFHADGOTANZMM-QRWLVFNGSA-N
XLogP3.41
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The IUPAC name of (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one (CID 170562910) is (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one.
What is the SMILES notation for (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The canonical SMILES for (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is CN1C(=O)[C@@H]2CN[C@@H](CS(C)(=O)=O)CN2c2c1cnc1c(F)c(-c3cccc4cccc(Cl)c34)ncc21.
What is the InChIKey of (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
The InChIKey is CPFHADGOTANZMM-QRWLVFNGSA-N. The full InChI is InChI=1S/C26H23ClFN5O3S/c1-32-19-10-31-24-17(25(19)33-12-15(13-37(2,35)36)29-11-20(33)26(32)34)9-30-23(22(24)28)16-7-3-5-14-6-4-8-18(27)21(14)16/h3-10,15,20,29H,11-13H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one?
(4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one has a molecular weight of 540.02 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-15-(8-chloronaphthalen-1-yl)-14-fluoro-9-methyl-4-(methylsulfonylmethyl)-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one is sourced from PubChem (CID 170562910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).