(5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

C23H21FN4O4 — CID 135929864

IUPAC(5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1
InChIInChI=1S/C23H21FN4O4/c1-30-15-7-8-19(31-2)16(11-15)21-20-17(25-22-23(26-21)28-32-27-22)9-13(10-18(20)29)12-3-5-14(24)6-4-12/h3-8,11,13,21H,9-10H2,1-2H3,(H,25,27)(H,26,28)/t13-,21-/m0/s1
InChIKeyIDYKAKIUZQXTDA-ZSEKCTLFSA-N
MW436.44 g/mol
LogP4.21
Rot. Bonds4

About (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one

(5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (PubChem CID 135929864) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
PubChem CID135929864
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name(5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1
InChIInChI=1S/C23H21FN4O4/c1-30-15-7-8-19(31-2)16(11-15)21-20-17(25-22-23(26-21)28-32-27-22)9-13(10-18(20)29)12-3-5-14(24)6-4-12/h3-8,11,13,21H,9-10H2,1-2H3,(H,25,27)(H,26,28)/t13-,21-/m0/s1
InChIKeyIDYKAKIUZQXTDA-ZSEKCTLFSA-N
XLogP4.21
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

5-(2,4-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135653775
(5R,8R)-5-(2-methoxyphenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135899688
8-(4-fluorophenyl)-5-(3-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135658354
(5S,8R)-8-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886178
(5R,8S)-8-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886175
8-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135654386
(5R,8R)-5-(2-fluorophenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886054
(5S,8S)-5-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886045
(5S,8R)-5-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886046
(4S,7S)-7-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7414041
(5S,8S)-8-(furan-2-yl)-5-(2,4,5-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952524
(5S)-5-(2,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886227

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The IUPAC name of (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one (CID 135929864) is (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The canonical SMILES for (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is COc1ccc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1.
What is the InChIKey of (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
The InChIKey is IDYKAKIUZQXTDA-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-30-15-7-8-19(31-2)16(11-15)21-20-17(25-22-23(26-21)28-32-27-22)9-13(10-18(20)29)12-3-5-14(24)6-4-12/h3-8,11,13,21H,9-10H2,1-2H3,(H,25,27)(H,26,28)/t13-,21-/m0/s1.
What are the key properties of (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one?
(5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one has a molecular weight of 436.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-(2,5-dimethoxyphenyl)-8-(4-fluorophenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135929864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).