(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol

C27H26F3N7O3S — CID 142400443

IUPAC(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol
SMILESCc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(O)N2
InChIInChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)32-22(23(38)34-25)33-26-36-35-24(40-26)21-18(37-8-10-39-11-9-37)12-17(13-31-21)27(28,29)30/h3-7,12-13,22-23,34,38H,8-11H2,1-2H3,(H,33,36)/t22-,23?/m0/s1
InChIKeyDWLNBJVILANYGS-NQCNTLBGSA-N
MW585.61 g/mol
LogP4.68
Rot. Bonds5

About (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol

(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol (PubChem CID 142400443) has the molecular formula C27H26F3N7O3S and a molecular weight of 585.61 g/mol. Its IUPAC name is (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol.

Molecular Properties

Compound Name(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol
PubChem CID142400443
Molecular FormulaC27H26F3N7O3S
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Name(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol
SMILESCc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(O)N2
InChIInChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)32-22(23(38)34-25)33-26-36-35-24(40-26)21-18(37-8-10-39-11-9-37)12-17(13-31-21)27(28,29)30/h3-7,12-13,22-23,34,38H,8-11H2,1-2H3,(H,33,36)/t22-,23?/m0/s1
InChIKeyDWLNBJVILANYGS-NQCNTLBGSA-N
XLogP4.68
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol?
The IUPAC name of (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol (CID 142400443) is (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol.
What is the SMILES notation for (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol?
The canonical SMILES for (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol is Cc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(O)N2.
What is the InChIKey of (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol?
The InChIKey is DWLNBJVILANYGS-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-14-15(2)41-25-19(14)20(16-6-4-3-5-7-16)32-22(23(38)34-25)33-26-36-35-24(40-26)21-18(37-8-10-39-11-9-37)12-17(13-31-21)27(28,29)30/h3-7,12-13,22-23,34,38H,8-11H2,1-2H3,(H,33,36)/t22-,23?/m0/s1.
What are the key properties of (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol?
(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol has a molecular weight of 585.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-2-ol is sourced from PubChem (CID 142400443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).