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

C30H29F6N5O4S2 — CID 168888575

IUPAC4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4cc5c(cc4C4CC4)CN(CCOC(F)(F)F)CC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C30H29F6N5O4S2/c31-29(32,33)21-14-37-28(39-25(21)23-13-24-26(46-23)27(42)41(19-3-4-19)8-10-47(24,43)44)38-22-12-17-5-6-40(7-9-45-30(34,35)36)15-18(17)11-20(22)16-1-2-16/h11-14,16,19H,1-10,15H2,(H,37,38,39)
InChIKeyZFPAHRNHPMOYLG-UHFFFAOYSA-N
MW701.71 g/mol
LogP6.13
Rot. Bonds8

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

4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888575) has the molecular formula C30H29F6N5O4S2 and a molecular weight of 701.71 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888575
Molecular FormulaC30H29F6N5O4S2
Molecular Weight701.71 g/mol
Exact Mass701.16
IUPAC Name4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4cc5c(cc4C4CC4)CN(CCOC(F)(F)F)CC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C30H29F6N5O4S2/c31-29(32,33)21-14-37-28(39-25(21)23-13-24-26(46-23)27(42)41(19-3-4-19)8-10-47(24,43)44)38-22-12-17-5-6-40(7-9-45-30(34,35)36)15-18(17)11-20(22)16-1-2-16/h11-14,16,19H,1-10,15H2,(H,37,38,39)
InChIKeyZFPAHRNHPMOYLG-UHFFFAOYSA-N
XLogP6.13
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.71
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-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 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888575) is 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4cc5c(cc4C4CC4)CN(CCOC(F)(F)F)CC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1.
What is the InChIKey of 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is ZFPAHRNHPMOYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O4S2/c31-29(32,33)21-14-37-28(39-25(21)23-13-24-26(46-23)27(42)41(19-3-4-19)8-10-47(24,43)44)38-22-12-17-5-6-40(7-9-45-30(34,35)36)15-18(17)11-20(22)16-1-2-16/h11-14,16,19H,1-10,15H2,(H,37,38,39).
What are the key properties of 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 701.71 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[[7-cyclopropyl-2-[2-(trifluoromethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).