7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C29H28F3N5O3S2 — CID 170317594

About 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170317594) has the molecular formula C29H28F3N5O3S2 and a molecular weight of 615.70 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170317594
• Molecular Formula: C29H28F3N5O3S2
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.16
• IUPAC Name: 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: O=C1c2sc(-c3nc(Nc4ccc(N5C[C@H]6C[C@@H]5CO6)cc4C4CC4)ncc3C(F)(F)F)cc2SCCN1C1COC1
• InChI: InChI=1S/C29H28F3N5O3S2/c30-29(31,32)21-10-33-28(34-22-4-3-16(8-20(22)15-1-2-15)37-11-19-7-17(37)14-40-19)35-25(21)23-9-24-26(42-23)27(38)36(5-6-41-24)18-12-39-13-18/h3-4,8-10,15,17-19H,1-2,5-7,11-14H2,(H,33,34,35)/t17-,19-/m1/s1
• InChIKey: NZQFJQSKEYGRPU-IEBWSBKVSA-N
• XLogP: 5.77
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170317594) is 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(N5C[C@H]6C[C@@H]5CO6)cc4C4CC4)ncc3C(F)(F)F)cc2SCCN1C1COC1.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is NZQFJQSKEYGRPU-IEBWSBKVSA-N. The full InChI is InChI=1S/C29H28F3N5O3S2/c30-29(31,32)21-10-33-28(34-22-4-3-16(8-20(22)15-1-2-15)37-11-19-7-17(37)14-40-19)35-25(21)23-9-24-26(42-23)27(38)36(5-6-41-24)18-12-39-13-18/h3-4,8-10,15,17-19H,1-2,5-7,11-14H2,(H,33,34,35)/t17-,19-/m1/s1.

What are the key properties of 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 615.70 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170317594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).