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

C31H26FN7O2S — CID 155136267

IUPAC(3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C3(C)CC3)nc2-c2cnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C31H26FN7O2S/c1-3-22-33-14-18(15-34-22)26-25(38-29(42-26)31(2)12-13-31)21-16-35-30(41-21)39-27-28(40)37-24-19(10-7-11-20(24)32)23(36-27)17-8-5-4-6-9-17/h4-11,14-16,27H,3,12-13H2,1-2H3,(H,35,39)(H,37,40)/t27-/m1/s1
InChIKeyZNANKIXJTIQCSA-HHHXNRCGSA-N
MW579.66 g/mol
LogP6.24
Rot. Bonds7

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

(3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136267) has the molecular formula C31H26FN7O2S and a molecular weight of 579.66 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155136267
Molecular FormulaC31H26FN7O2S
Molecular Weight579.66 g/mol
Exact Mass579.19
IUPAC Name(3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C3(C)CC3)nc2-c2cnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C31H26FN7O2S/c1-3-22-33-14-18(15-34-22)26-25(38-29(42-26)31(2)12-13-31)21-16-35-30(41-21)39-27-28(40)37-24-19(10-7-11-20(24)32)23(36-27)17-8-5-4-6-9-17/h4-11,14-16,27H,3,12-13H2,1-2H3,(H,35,39)(H,37,40)/t27-/m1/s1
InChIKeyZNANKIXJTIQCSA-HHHXNRCGSA-N
XLogP6.24
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-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 (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136267) is (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1ncc(-c2sc(C3(C)CC3)nc2-c2cnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1.
What is the InChIKey of (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is ZNANKIXJTIQCSA-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H26FN7O2S/c1-3-22-33-14-18(15-34-22)26-25(38-29(42-26)31(2)12-13-31)21-16-35-30(41-21)39-27-28(40)37-24-19(10-7-11-20(24)32)23(36-27)17-8-5-4-6-9-17/h4-11,14-16,27H,3,12-13H2,1-2H3,(H,35,39)(H,37,40)/t27-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 579.66 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(1-methylcyclopropyl)-1,3-thiazol-4-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).