(3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H25FN6O3 — CID 134461359

IUPAC(3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(F)cc2N2CC3CCC(C2)O3)o1
InChIInChI=1S/C29H25FN6O3/c30-18-10-13-22(24(14-18)36-15-19-11-12-20(16-36)38-19)28-34-35-29(39-28)33-26-27(37)31-23-9-5-4-8-21(23)25(32-26)17-6-2-1-3-7-17/h1-10,13-14,19-20,26H,11-12,15-16H2,(H,31,37)(H,33,35)/t19?,20?,26-/m1/s1
InChIKeyNOQAHLUJABQUSO-XYVRPBRGSA-N
MW524.56 g/mol
LogP4.47
Rot. Bonds5

About (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461359) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461359
Molecular FormulaC29H25FN6O3
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC Name(3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(F)cc2N2CC3CCC(C2)O3)o1
InChIInChI=1S/C29H25FN6O3/c30-18-10-13-22(24(14-18)36-15-19-11-12-20(16-36)38-19)28-34-35-29(39-28)33-26-27(37)31-23-9-5-4-8-21(23)25(32-26)17-6-2-1-3-7-17/h1-10,13-14,19-20,26H,11-12,15-16H2,(H,31,37)(H,33,35)/t19?,20?,26-/m1/s1
InChIKeyNOQAHLUJABQUSO-XYVRPBRGSA-N
XLogP4.47
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 5287529
2-fluoro-N-[4-[5-(3-morpholin-4-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 24782306
2-fluoro-N-[4-[5-[3-(1,4-oxazepan-4-yl)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 57663666
2-fluoro-N-[4-[5-[4-(1,4-oxazepan-4-yl)butylamino]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 57663688
US11390631, Example 151
CID 126482469
US11390631, Example 149
CID 126482472
US11390631, Example 123
CID 134461069
US11390631, Example 127
CID 134461112
US11390631, Example 152
CID 134461121
US11390631, Example 7a
CID 134461145
US11390631, Example 276
CID 134461230
US11390631, Example 251
CID 134461353

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461359) is (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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(-c2ccc(F)cc2N2CC3CCC(C2)O3)o1.
What is the InChIKey of (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is NOQAHLUJABQUSO-XYVRPBRGSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-18-10-13-22(24(14-18)36-15-19-11-12-20(16-36)38-19)28-34-35-29(39-28)33-26-27(37)31-23-9-5-4-8-21(23)25(32-26)17-6-2-1-3-7-17/h1-10,13-14,19-20,26H,11-12,15-16H2,(H,31,37)(H,33,35)/t19?,20?,26-/m1/s1.
What are the key properties of (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 524.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).