(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C30H25FN8O2S — CID 155136272

IUPAC(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C3(C)CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C30H25FN8O2S/c1-3-20-32-14-17(15-33-20)24-23(36-28(42-24)30(2)12-13-30)27-38-39-29(41-27)37-25-26(40)35-22-18(10-7-11-19(22)31)21(34-25)16-8-5-4-6-9-16/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,35,40)(H,37,39)/t25-/m0/s1
InChIKeyLJJUISOTCFUFOL-VWLOTQADSA-N
MW580.65 g/mol
LogP5.63
Rot. Bonds7

About (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136272) has the molecular formula C30H25FN8O2S and a molecular weight of 580.65 g/mol. Its IUPAC name is (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155136272
Molecular FormulaC30H25FN8O2S
Molecular Weight580.65 g/mol
Exact Mass580.18
IUPAC Name(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C3(C)CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C30H25FN8O2S/c1-3-20-32-14-17(15-33-20)24-23(36-28(42-24)30(2)12-13-30)27-38-39-29(41-27)37-25-26(40)35-22-18(10-7-11-19(22)31)21(34-25)16-8-5-4-6-9-16/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,35,40)(H,37,39)/t25-/m0/s1
InChIKeyLJJUISOTCFUFOL-VWLOTQADSA-N
XLogP5.63
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136272) is (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1ncc(-c2sc(C3(C)CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1.
What is the InChIKey of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LJJUISOTCFUFOL-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25FN8O2S/c1-3-20-32-14-17(15-33-20)24-23(36-28(42-24)30(2)12-13-30)27-38-39-29(41-27)37-25-26(40)35-22-18(10-7-11-19(22)31)21(34-25)16-8-5-4-6-9-16/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,35,40)(H,37,39)/t25-/m0/s1.
What are the key properties of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 580.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).