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

C25H31FN4O3 — CID 162796483

IUPAC3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[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]2[C@@H]1CCN2Cc1ccc(O)cc1
InChIInChI=1S/C25H31FN4O3/c1-29-20(8-11-23(32)27-14-17-2-6-19(26)7-3-17)15-28-25(33)24-22(29)12-13-30(24)16-18-4-9-21(31)10-5-18/h2-7,9-10,20,22,24,31H,8,11-16H2,1H3,(H,27,32)(H,28,33)/t20-,22-,24-/m0/s1
InChIKeyBYZFOLJGLHIKKC-SSPYTLHUSA-N
MW454.55 g/mol
LogP2.00
Rot. Bonds7

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

3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 162796483) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID162796483
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[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]2[C@@H]1CCN2Cc1ccc(O)cc1
InChIInChI=1S/C25H31FN4O3/c1-29-20(8-11-23(32)27-14-17-2-6-19(26)7-3-17)15-28-25(33)24-22(29)12-13-30(24)16-18-4-9-21(31)10-5-18/h2-7,9-10,20,22,24,31H,8,11-16H2,1H3,(H,27,32)(H,28,33)/t20-,22-,24-/m0/s1
InChIKeyBYZFOLJGLHIKKC-SSPYTLHUSA-N
XLogP2.00
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide with MolForge

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Related Compounds

3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360958
4-[[(2S,5aS,8aR)-2-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 45360924
3-[6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-prop-2-ynylpropanamide
CID 75111586
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163118178
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162796476
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360784
4-[[2-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 75111635
3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 162798433
methyl 1-[3-[6-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 75111934
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 163123373
3-[6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 75111621

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 162796483) is 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[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]2[C@@H]1CCN2Cc1ccc(O)cc1.
What is the InChIKey of 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is BYZFOLJGLHIKKC-SSPYTLHUSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-29-20(8-11-23(32)27-14-17-2-6-19(26)7-3-17)15-28-25(33)24-22(29)12-13-30(24)16-18-4-9-21(31)10-5-18/h2-7,9-10,20,22,24,31H,8,11-16H2,1H3,(H,27,32)(H,28,33)/t20-,22-,24-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 454.55 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 162796483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).