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

C19H27FN4O2 — CID 45360925

IUPAC3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCN1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccc(F)cc1)N2C
InChIInChI=1S/C19H27FN4O2/c1-23-10-9-16-18(23)19(26)22-12-15(24(16)2)7-8-17(25)21-11-13-3-5-14(20)6-4-13/h3-6,15-16,18H,7-12H2,1-2H3,(H,21,25)(H,22,26)/t15-,16+,18-/m0/s1
InChIKeyJPSJTZUVVKFABK-JZXOWHBKSA-N
MW362.45 g/mol
LogP0.73
Rot. Bonds5

About 3-[(2S,5aS,8aR)-1,6-dimethyl-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,8aR)-1,6-dimethyl-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 45360925) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-1,6-dimethyl-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,8aR)-1,6-dimethyl-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 CID45360925
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCN1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccc(F)cc1)N2C
InChIInChI=1S/C19H27FN4O2/c1-23-10-9-16-18(23)19(26)22-12-15(24(16)2)7-8-17(25)21-11-13-3-5-14(20)6-4-13/h3-6,15-16,18H,7-12H2,1-2H3,(H,21,25)(H,22,26)/t15-,16+,18-/m0/s1
InChIKeyJPSJTZUVVKFABK-JZXOWHBKSA-N
XLogP0.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S,5aS,8aR)-1,6-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-1,6-dimethyl-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,8aR)-1,6-dimethyl-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 45360925) is 3-[(2S,5aS,8aR)-1,6-dimethyl-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,8aR)-1,6-dimethyl-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,8aR)-1,6-dimethyl-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 CN1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccc(F)cc1)N2C.
What is the InChIKey of 3-[(2S,5aS,8aR)-1,6-dimethyl-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 JPSJTZUVVKFABK-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-23-10-9-16-18(23)19(26)22-12-15(24(16)2)7-8-17(25)21-11-13-3-5-14(20)6-4-13/h3-6,15-16,18H,7-12H2,1-2H3,(H,21,25)(H,22,26)/t15-,16+,18-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-1,6-dimethyl-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,8aR)-1,6-dimethyl-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 362.45 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-1,6-dimethyl-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 45360925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).