(3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H23FN6O4 — CID 134461667

IUPAC(3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3cccc(F)c3c2N2CCOCC2)o1
InChIInChI=1S/C29H23FN6O4/c30-19-10-6-12-21-22(19)24(36-13-15-38-16-14-36)25(39-21)28-34-35-29(40-28)33-26-27(37)31-20-11-5-4-9-18(20)23(32-26)17-7-2-1-3-8-17/h1-12,26H,13-16H2,(H,31,37)(H,33,35)/t26-/m1/s1
InChIKeyDKYBIKVIEDIYFT-AREMUKBSSA-N
MW538.54 g/mol
LogP4.69
Rot. Bonds5

About (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461667) has the molecular formula C29H23FN6O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461667
Molecular FormulaC29H23FN6O4
Molecular Weight538.54 g/mol
Exact Mass538.18
IUPAC Name(3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3cccc(F)c3c2N2CCOCC2)o1
InChIInChI=1S/C29H23FN6O4/c30-19-10-6-12-21-22(19)24(36-13-15-38-16-14-36)25(39-21)28-34-35-29(40-28)33-26-27(37)31-20-11-5-4-9-18(20)23(32-26)17-7-2-1-3-8-17/h1-12,26H,13-16H2,(H,31,37)(H,33,35)/t26-/m1/s1
InChIKeyDKYBIKVIEDIYFT-AREMUKBSSA-N
XLogP4.69
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[[5-(2-fluoro-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461456
3-[[5-(6-fluoro-2-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 126482472
(3S)-3-[[5-(5-morpholin-4-ylthiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461275
3-[[5-(3-morpholin-4-ylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461214
(3S)-3-[[5-(2-methyl-5-morpholin-4-yl-1,3-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461485
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
(3R)-3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461408
(3S)-3-[[5-(2-methoxy-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 176511579
3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236557
(3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461669
(3S)-3-[[5-(3-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238917
(3S)-3-[[5-[5-(1,3-oxazolidin-3-yl)-2-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236371

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461667) is (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3cccc(F)c3c2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is DKYBIKVIEDIYFT-AREMUKBSSA-N. The full InChI is InChI=1S/C29H23FN6O4/c30-19-10-6-12-21-22(19)24(36-13-15-38-16-14-36)25(39-21)28-34-35-29(40-28)33-26-27(37)31-20-11-5-4-9-18(20)23(32-26)17-7-2-1-3-8-17/h1-12,26H,13-16H2,(H,31,37)(H,33,35)/t26-/m1/s1.
What are the key properties of (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 538.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).