ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C22H34FN3O2 — CID 97378681

IUPACethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3ccc(F)cc3)C[C@H]1CN(CCN(C)C)C2
InChIInChI=1S/C22H34FN3O2/c1-4-28-21(27)22-10-5-11-25(14-18-6-8-20(23)9-7-18)15-19(22)16-26(17-22)13-12-24(2)3/h6-9,19H,4-5,10-17H2,1-3H3/t19-,22-/m0/s1
InChIKeyPOPBYOXPBWOFBW-UGKGYDQZSA-N
MW391.53 g/mol
LogP2.46
Rot. Bonds7

About ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378681) has the molecular formula C22H34FN3O2 and a molecular weight of 391.53 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378681
Molecular FormulaC22H34FN3O2
Molecular Weight391.53 g/mol
Exact Mass391.26
IUPAC Nameethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3ccc(F)cc3)C[C@H]1CN(CCN(C)C)C2
InChIInChI=1S/C22H34FN3O2/c1-4-28-21(27)22-10-5-11-25(14-18-6-8-20(23)9-7-18)15-19(22)16-26(17-22)13-12-24(2)3/h6-9,19H,4-5,10-17H2,1-3H3/t19-,22-/m0/s1
InChIKeyPOPBYOXPBWOFBW-UGKGYDQZSA-N
XLogP2.46
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124803127
ethyl (3aS,8aR)-5-[(4-fluorophenyl)methyl]-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378737
ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124805747
ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(oxane-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378696
(3aS,8aR)-5-[(4-fluorophenyl)methyl]-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97416039
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155841039
ethyl (3aS,8aS)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124797715
ethyl (3aS,8aS)-2-(furan-3-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826221
ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378709
ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97403943
ethyl (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378796
ethyl (3aR,8aS)-2-acetyl-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124824116

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378681) is ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3ccc(F)cc3)C[C@H]1CN(CCN(C)C)C2.
What is the InChIKey of ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is POPBYOXPBWOFBW-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H34FN3O2/c1-4-28-21(27)22-10-5-11-25(14-18-6-8-20(23)9-7-18)15-19(22)16-26(17-22)13-12-24(2)3/h6-9,19H,4-5,10-17H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 391.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-[2-(dimethylamino)ethyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).