7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H31F3N6O4S2 — CID 168888652

IUPAC7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CC6CCC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1
InChIInChI=1S/C30H31F3N6O4S2/c31-30(32,33)22-11-34-29(36-23-6-5-19(9-21(23)16-1-2-16)38-12-17-3-4-18(13-38)35-17)37-26(22)24-10-25-27(44-24)28(40)39(20-14-43-15-20)7-8-45(25,41)42/h5-6,9-11,16-18,20,35H,1-4,7-8,12-15H2,(H,34,36,37)
InChIKeyDLDWSWDVWBSOIL-UHFFFAOYSA-N
MW660.74 g/mol
LogP4.41
Rot. Bonds6

About 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888652) has the molecular formula C30H31F3N6O4S2 and a molecular weight of 660.74 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888652
Molecular FormulaC30H31F3N6O4S2
Molecular Weight660.74 g/mol
Exact Mass660.18
IUPAC Name7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CC6CCC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1
InChIInChI=1S/C30H31F3N6O4S2/c31-30(32,33)22-11-34-29(36-23-6-5-19(9-21(23)16-1-2-16)38-12-17-3-4-18(13-38)35-17)37-26(22)24-10-25-27(44-24)28(40)39(20-14-43-15-20)7-8-45(25,41)42/h5-6,9-11,16-18,20,35H,1-4,7-8,12-15H2,(H,34,36,37)
InChIKeyDLDWSWDVWBSOIL-UHFFFAOYSA-N
XLogP4.41
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.74
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888652) is 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(N5CC6CCC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1.
What is the InChIKey of 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is DLDWSWDVWBSOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O4S2/c31-30(32,33)22-11-34-29(36-23-6-5-19(9-21(23)16-1-2-16)38-12-17-3-4-18(13-38)35-17)37-26(22)24-10-25-27(44-24)28(40)39(20-14-43-15-20)7-8-45(25,41)42/h5-6,9-11,16-18,20,35H,1-4,7-8,12-15H2,(H,34,36,37).
What are the key properties of 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 660.74 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).