(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C25H23F2N5O4S — CID 118153587

IUPAC(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESO=S1(=O)CCN(c2ncc(-c3ccc4nc5c(n4c3)[C@H](c3ccccc3OC(F)F)C[C@@H]5O)cn2)CC1
InChIInChI=1S/C25H23F2N5O4S/c26-24(27)36-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-37(34,35)10-8-31/h1-6,12-14,18-19,24,33H,7-11H2/t18-,19-/m0/s1
InChIKeyWCGNNQKTSRAPEX-OALUTQOASA-N
MW527.55 g/mol
LogP3.20
Rot. Bonds5

About (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153587) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153587
Molecular FormulaC25H23F2N5O4S
Molecular Weight527.55 g/mol
Exact Mass527.14
IUPAC Name(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESO=S1(=O)CCN(c2ncc(-c3ccc4nc5c(n4c3)[C@H](c3ccccc3OC(F)F)C[C@@H]5O)cn2)CC1
InChIInChI=1S/C25H23F2N5O4S/c26-24(27)36-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-37(34,35)10-8-31/h1-6,12-14,18-19,24,33H,7-11H2/t18-,19-/m0/s1
InChIKeyWCGNNQKTSRAPEX-OALUTQOASA-N
XLogP3.20
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153587) is (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is O=S1(=O)CCN(c2ncc(-c3ccc4nc5c(n4c3)[C@H](c3ccccc3OC(F)F)C[C@@H]5O)cn2)CC1.
What is the InChIKey of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is WCGNNQKTSRAPEX-OALUTQOASA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c26-24(27)36-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-37(34,35)10-8-31/h1-6,12-14,18-19,24,33H,7-11H2/t18-,19-/m0/s1.
What are the key properties of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 527.55 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118153587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).