7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H30F3N5O4S2 — CID 168888572

IUPAC7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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(Nc4cc5c(cc4C4CC4)CN(C4CC4)CC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1
InChIInChI=1S/C30H30F3N5O4S2/c31-30(32,33)22-12-34-29(35-23-10-17-5-6-37(19-3-4-19)13-18(17)9-21(23)16-1-2-16)36-26(22)24-11-25-27(43-24)28(39)38(20-14-42-15-20)7-8-44(25,40)41/h9-12,16,19-20H,1-8,13-15H2,(H,34,35,36)
InChIKeyCDHCSTUEWKSJKI-UHFFFAOYSA-N
MW645.73 g/mol
LogP4.99
Rot. Bonds6

About 7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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 168888572) has the molecular formula C30H30F3N5O4S2 and a molecular weight of 645.73 g/mol. Its IUPAC name is 7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888572
Molecular FormulaC30H30F3N5O4S2
Molecular Weight645.73 g/mol
Exact Mass645.17
IUPAC Name7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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(Nc4cc5c(cc4C4CC4)CN(C4CC4)CC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1
InChIInChI=1S/C30H30F3N5O4S2/c31-30(32,33)22-12-34-29(35-23-10-17-5-6-37(19-3-4-19)13-18(17)9-21(23)16-1-2-16)36-26(22)24-11-25-27(43-24)28(39)38(20-14-42-15-20)7-8-44(25,40)41/h9-12,16,19-20H,1-8,13-15H2,(H,34,35,36)
InChIKeyCDHCSTUEWKSJKI-UHFFFAOYSA-N
XLogP4.99
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.73
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888572) is 7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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(Nc4cc5c(cc4C4CC4)CN(C4CC4)CC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1.
What is the InChIKey of 7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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 CDHCSTUEWKSJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4S2/c31-30(32,33)22-12-34-29(35-23-10-17-5-6-37(19-3-4-19)13-18(17)9-21(23)16-1-2-16)36-26(22)24-11-25-27(43-24)28(39)38(20-14-42-15-20)7-8-44(25,40)41/h9-12,16,19-20H,1-8,13-15H2,(H,34,35,36).
What are the key properties of 7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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 645.73 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-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 168888572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).