(2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C22H26FN3O — CID 110137985

IUPAC(2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCc1cccc(CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2c2ccccc2F)n1
InChIInChI=1S/C22H26FN3O/c1-15-7-5-8-16(24-15)14-26-19(17-9-3-4-10-18(17)23)13-22(2)20(26)11-6-12-21(27)25-22/h3-5,7-10,19-20H,6,11-14H2,1-2H3,(H,25,27)/t19-,20-,22-/m0/s1
InChIKeyAZTPPIUMYDMTOR-ONTIZHBOSA-N
MW367.47 g/mol
LogP3.90
Rot. Bonds3

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

(2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 110137985) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID110137985
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name(2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCc1cccc(CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2c2ccccc2F)n1
InChIInChI=1S/C22H26FN3O/c1-15-7-5-8-16(24-15)14-26-19(17-9-3-4-10-18(17)23)13-22(2)20(26)11-6-12-21(27)25-22/h3-5,7-10,19-20H,6,11-14H2,1-2H3,(H,25,27)/t19-,20-,22-/m0/s1
InChIKeyAZTPPIUMYDMTOR-ONTIZHBOSA-N
XLogP3.90
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R)-3-amino-1-[(4R)-4-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 70681315
(3R)-3-amino-1-[(4S)-4-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 70689716
(2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138326
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide
CID 165139250
(2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139699
(2S,4R)-1-[2-(4-ethyl-3-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140166
(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140436
(2S,4R)-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140724
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(5-oxo-2H-pyrazin-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 169551416
3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-3,6,6-trimethyl-, (+-)-
CID 3071085
2-[4-(Dimethylamino)piperidine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one
CID 90644189
2-(3-Fluorophenyl)-N-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazin-3-YL}methyl)acetamide
CID 124043581

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 110137985) is (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is Cc1cccc(CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2c2ccccc2F)n1.
What is the InChIKey of (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is AZTPPIUMYDMTOR-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-15-7-5-8-16(24-15)14-26-19(17-9-3-4-10-18(17)23)13-22(2)20(26)11-6-12-21(27)25-22/h3-5,7-10,19-20H,6,11-14H2,1-2H3,(H,25,27)/t19-,20-,22-/m0/s1.
What are the key properties of (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
(2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 367.47 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-2-(2-fluorophenyl)-3a-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110137985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).