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

C27H24F3N7O3S — CID 137287163

IUPAC(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(=O)N2
InChIInChI=1S/C27H24F3N7O3S/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/h3-7,12-13,22H,8-11H2,1-2H3,(H,33,36)(H,34,38)/t22-/m0/s1
InChIKeyUSODTRHUIAVKEE-QFIPXVFZSA-N
MW583.60 g/mol
LogP4.89
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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 137287163) has the molecular formula C27H24F3N7O3S and a molecular weight of 583.60 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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID137287163
Molecular FormulaC27H24F3N7O3S
Molecular Weight583.60 g/mol
Exact Mass583.16
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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1sc2c(c1C)C(c1ccccc1)=N[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)C(=O)N2
InChIInChI=1S/C27H24F3N7O3S/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/h3-7,12-13,22H,8-11H2,1-2H3,(H,33,36)(H,34,38)/t22-/m0/s1
InChIKeyUSODTRHUIAVKEE-QFIPXVFZSA-N
XLogP4.89
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one 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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 137287163) is (3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one 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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is USODTRHUIAVKEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24F3N7O3S/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/h3-7,12-13,22H,8-11H2,1-2H3,(H,33,36)(H,34,38)/t22-/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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
(3R)-6,7-dimethyl-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 583.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 137287163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).