N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide

C24H28F2N4O2 — CID 146070171

IUPACN-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(C(=O)c4cc(F)ccc4F)C[C@@H]32)nc1
InChIInChI=1S/C24H28F2N4O2/c1-15(2)23(31)28-18-7-9-22(27-12-18)30-10-4-3-5-16-13-29(14-21(16)30)24(32)19-11-17(25)6-8-20(19)26/h6-9,11-12,15-16,21H,3-5,10,13-14H2,1-2H3,(H,28,31)/t16-,21+/m1/s1
InChIKeyBQMIWHYXRYXYKU-IERDGZPVSA-N
MW442.51 g/mol
LogP4.09
Rot. Bonds4

About N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide

N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 146070171) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID146070171
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC NameN-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(C(=O)c4cc(F)ccc4F)C[C@@H]32)nc1
InChIInChI=1S/C24H28F2N4O2/c1-15(2)23(31)28-18-7-9-22(27-12-18)30-10-4-3-5-16-13-29(14-21(16)30)24(32)19-11-17(25)6-8-20(19)26/h6-9,11-12,15-16,21H,3-5,10,13-14H2,1-2H3,(H,28,31)/t16-,21+/m1/s1
InChIKeyBQMIWHYXRYXYKU-IERDGZPVSA-N
XLogP4.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide (CID 146070171) is N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(C(=O)c4cc(F)ccc4F)C[C@@H]32)nc1.
What is the InChIKey of N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is BQMIWHYXRYXYKU-IERDGZPVSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-15(2)23(31)28-18-7-9-22(27-12-18)30-10-4-3-5-16-13-29(14-21(16)30)24(32)19-11-17(25)6-8-20(19)26/h6-9,11-12,15-16,21H,3-5,10,13-14H2,1-2H3,(H,28,31)/t16-,21+/m1/s1.
What are the key properties of N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 442.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 146070171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).