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

C21H31FN4O2 — CID 45360919

IUPAC3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccc(F)cc1)N2C
InChIInChI=1S/C21H31FN4O2/c1-14(2)26-11-10-18-20(26)21(28)24-13-17(25(18)3)8-9-19(27)23-12-15-4-6-16(22)7-5-15/h4-7,14,17-18,20H,8-13H2,1-3H3,(H,23,27)(H,24,28)/t17-,18+,20-/m0/s1
InChIKeyLSEBHGZPOKICAZ-NSHGMRRFSA-N
MW390.50 g/mol
LogP1.50
Rot. Bonds6

About 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 45360919) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID45360919
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccc(F)cc1)N2C
InChIInChI=1S/C21H31FN4O2/c1-14(2)26-11-10-18-20(26)21(28)24-13-17(25(18)3)8-9-19(27)23-12-15-4-6-16(22)7-5-15/h4-7,14,17-18,20H,8-13H2,1-3H3,(H,23,27)(H,24,28)/t17-,18+,20-/m0/s1
InChIKeyLSEBHGZPOKICAZ-NSHGMRRFSA-N
XLogP1.50
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
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-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 45360919) is 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is CC(C)N1CC[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-methyl-5-oxo-6-propan-2-yl-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 LSEBHGZPOKICAZ-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-14(2)26-11-10-18-20(26)21(28)24-13-17(25(18)3)8-9-19(27)23-12-15-4-6-16(22)7-5-15/h4-7,14,17-18,20H,8-13H2,1-3H3,(H,23,27)(H,24,28)/t17-,18+,20-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-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 390.50 g/mol, XLogP of 1.50, 6 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-methyl-5-oxo-6-propan-2-yl-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 45360919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).