(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C30H39F2N7O4S — CID 139400107

IUPAC(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5CCC(F)(F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C30H39F2N7O4S/c1-29(2)17-21-5-4-14-33-23-6-3-7-25(34-23)44(42,43)36-27(40)22-8-9-24(35-26(22)39(29)19-21)38-16-15-37(28(38)41)18-20-10-12-30(31,32)13-11-20/h3,6-9,20-21H,4-5,10-19H2,1-2H3,(H,33,34)(H,36,40)/t21-/m0/s1
InChIKeyOLNKELKUFCVZFA-NRFANRHFSA-N
MW631.75 g/mol
LogP4.47
Rot. Bonds3

About (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139400107) has the molecular formula C30H39F2N7O4S and a molecular weight of 631.75 g/mol. Its IUPAC name is (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139400107
Molecular FormulaC30H39F2N7O4S
Molecular Weight631.75 g/mol
Exact Mass631.28
IUPAC Name(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5CCC(F)(F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C30H39F2N7O4S/c1-29(2)17-21-5-4-14-33-23-6-3-7-25(34-23)44(42,43)36-27(40)22-8-9-24(35-26(22)39(29)19-21)38-16-15-37(28(38)41)18-20-10-12-30(31,32)13-11-20/h3,6-9,20-21H,4-5,10-19H2,1-2H3,(H,33,34)(H,36,40)/t21-/m0/s1
InChIKeyOLNKELKUFCVZFA-NRFANRHFSA-N
XLogP4.47
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.75
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139400107) is (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5CCC(F)(F)CC5)C4=O)nc3N1C2.
What is the InChIKey of (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is OLNKELKUFCVZFA-NRFANRHFSA-N. The full InChI is InChI=1S/C30H39F2N7O4S/c1-29(2)17-21-5-4-14-33-23-6-3-7-25(34-23)44(42,43)36-27(40)22-8-9-24(35-26(22)39(29)19-21)38-16-15-37(28(38)41)18-20-10-12-30(31,32)13-11-20/h3,6-9,20-21H,4-5,10-19H2,1-2H3,(H,33,34)(H,36,40)/t21-/m0/s1.
What are the key properties of (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 631.75 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139400107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).