3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

C18H25FN4O2 — CID 45360902

IUPAC3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCN1[C@@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@H]2NCC[C@H]21
InChIInChI=1S/C18H25FN4O2/c1-23-14(11-22-18(25)17-15(23)8-9-20-17)6-7-16(24)21-10-12-2-4-13(19)5-3-12/h2-5,14-15,17,20H,6-11H2,1H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1
InChIKeyJFMNZOUSCBGMOJ-UXLLHSPISA-N
MW348.42 g/mol
LogP0.38
Rot. Bonds5

About 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 45360902) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID45360902
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCN1[C@@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@H]2NCC[C@H]21
InChIInChI=1S/C18H25FN4O2/c1-23-14(11-22-18(25)17-15(23)8-9-20-17)6-7-16(24)21-10-12-2-4-13(19)5-3-12/h2-5,14-15,17,20H,6-11H2,1H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1
InChIKeyJFMNZOUSCBGMOJ-UXLLHSPISA-N
XLogP0.38
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 45360902) is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is CN1[C@@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@H]2NCC[C@H]21.
What is the InChIKey of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is JFMNZOUSCBGMOJ-UXLLHSPISA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-23-14(11-22-18(25)17-15(23)8-9-20-17)6-7-16(24)21-10-12-2-4-13(19)5-3-12/h2-5,14-15,17,20H,6-11H2,1H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 348.42 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 45360902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).