(14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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

C31H41F2N7O4S — CID 139400103

IUPAC(14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4CCC(F)(F)CC4)C3=O)nc2N2C[C@@H]1CC2(C)C
InChIInChI=1S/C31H41F2N7O4S/c1-20-11-14-34-24-5-4-6-26(35-24)45(43,44)37-28(41)23-7-8-25(36-27(23)40-19-22(20)17-30(40,2)3)39-16-15-38(29(39)42)18-21-9-12-31(32,33)13-10-21/h4-8,20-22H,9-19H2,1-3H3,(H,34,35)(H,37,41)/t20-,22-/m0/s1
InChIKeyOFZHPBZHNOGATK-UNMCSNQZSA-N
MW645.78 g/mol
LogP4.72
Rot. Bonds3

About (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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

(14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 139400103) has the molecular formula C31H41F2N7O4S and a molecular weight of 645.78 g/mol. Its IUPAC name is (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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(14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 CID139400103
Molecular FormulaC31H41F2N7O4S
Molecular Weight645.78 g/mol
Exact Mass645.29
IUPAC Name(14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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
SMILESC[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4CCC(F)(F)CC4)C3=O)nc2N2C[C@@H]1CC2(C)C
InChIInChI=1S/C31H41F2N7O4S/c1-20-11-14-34-24-5-4-6-26(35-24)45(43,44)37-28(41)23-7-8-25(36-27(23)40-19-22(20)17-30(40,2)3)39-16-15-38(29(39)42)18-21-9-12-31(32,33)13-10-21/h4-8,20-22H,9-19H2,1-3H3,(H,34,35)(H,37,41)/t20-,22-/m0/s1
InChIKeyOFZHPBZHNOGATK-UNMCSNQZSA-N
XLogP4.72
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 139400103) is (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 C[C@H]1CCNc2cccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4CCC(F)(F)CC4)C3=O)nc2N2C[C@@H]1CC2(C)C.
What is the InChIKey of (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 OFZHPBZHNOGATK-UNMCSNQZSA-N. The full InChI is InChI=1S/C31H41F2N7O4S/c1-20-11-14-34-24-5-4-6-26(35-24)45(43,44)37-28(41)23-7-8-25(36-27(23)40-19-22(20)17-30(40,2)3)39-16-15-38(29(39)42)18-21-9-12-31(32,33)13-10-21/h4-8,20-22H,9-19H2,1-3H3,(H,34,35)(H,37,41)/t20-,22-/m0/s1.
What are the key properties of (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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?
(14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 645.78 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15S)-8-[3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl]-12,12,15-trimethyl-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 139400103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).