(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C25H26FN3O — CID 110136746

IUPAC(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@@H](CCN2Cc2cccc3cccnc23)N1Cc1ccc(F)cc1
InChIInChI=1S/C25H26FN3O/c26-21-11-9-18(10-12-21)16-29-23-13-15-28(22(23)7-2-8-24(29)30)17-20-5-1-4-19-6-3-14-27-25(19)20/h1,3-6,9-12,14,22-23H,2,7-8,13,15-17H2/t22-,23-/m1/s1
InChIKeyBINLLWGAIQKFEZ-DHIUTWEWSA-N
MW403.50 g/mol
LogP4.53
Rot. Bonds4

About (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 110136746) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID110136746
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCC[C@@H]2[C@@H](CCN2Cc2cccc3cccnc23)N1Cc1ccc(F)cc1
InChIInChI=1S/C25H26FN3O/c26-21-11-9-18(10-12-21)16-29-23-13-15-28(22(23)7-2-8-24(29)30)17-20-5-1-4-19-6-3-14-27-25(19)20/h1,3-6,9-12,14,22-23H,2,7-8,13,15-17H2/t22-,23-/m1/s1
InChIKeyBINLLWGAIQKFEZ-DHIUTWEWSA-N
XLogP4.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one with MolForge

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Related Compounds

(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
1-(4-fluorophenyl)-2-[1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]ethanone
CID 86780789
cyclopropylmethanol;1-[(1S)-1-(4-fluorophenyl)-2-quinolin-8-ylethyl]piperidin-2-one
CID 143373074
(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685521
4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 155987172
8-[2-(4-fluorophenyl)ethyl]quinoline
CID 143373037
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379309
(3aS,9aR)-4-[(4-methoxyphenyl)methyl]-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110148356
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124792433
(4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 110136746) is (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is O=C1CCC[C@@H]2[C@@H](CCN2Cc2cccc3cccnc23)N1Cc1ccc(F)cc1.
What is the InChIKey of (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is BINLLWGAIQKFEZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H26FN3O/c26-21-11-9-18(10-12-21)16-29-23-13-15-28(22(23)7-2-8-24(29)30)17-20-5-1-4-19-6-3-14-27-25(19)20/h1,3-6,9-12,14,22-23H,2,7-8,13,15-17H2/t22-,23-/m1/s1.
What are the key properties of (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 403.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110136746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).