(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C28H34FN5O4S — CID 139399897

IUPAC(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1
InChIInChI=1S/C28H34FN5O4S/c1-18(2)17-38-22-13-20(12-21(29)14-22)24-8-7-23-26(30-24)34-16-19(15-28(34,3)4)6-5-10-33-11-9-25(31-33)39(36,37)32-27(23)35/h7-9,11-14,18-19H,5-6,10,15-17H2,1-4H3,(H,32,35)/t19-/m0/s1
InChIKeyKOGUEEGOALHJMZ-IBGZPJMESA-N
MW555.68 g/mol
LogP4.64
Rot. Bonds4

About (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139399897) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139399897
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC Name(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1
InChIInChI=1S/C28H34FN5O4S/c1-18(2)17-38-22-13-20(12-21(29)14-22)24-8-7-23-26(30-24)34-16-19(15-28(34,3)4)6-5-10-33-11-9-25(31-33)39(36,37)32-27(23)35/h7-9,11-14,18-19H,5-6,10,15-17H2,1-4H3,(H,32,35)/t19-/m0/s1
InChIKeyKOGUEEGOALHJMZ-IBGZPJMESA-N
XLogP4.64
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139399897) is (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCCn4ccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1.
What is the InChIKey of (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is KOGUEEGOALHJMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-18(2)17-38-22-13-20(12-21(29)14-22)24-8-7-23-26(30-24)34-16-19(15-28(34,3)4)6-5-10-33-11-9-25(31-33)39(36,37)32-27(23)35/h7-9,11-14,18-19H,5-6,10,15-17H2,1-4H3,(H,32,35)/t19-/m0/s1.
What are the key properties of (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 555.68 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139399897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).