(3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide

C34H36FN3O2S — CID 90332125

IUPAC(3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C[C@@H]1CSC=C21
InChIInChI=1S/C34H36FN3O2S/c35-29-8-4-7-26(18-29)21-38-32-19-27(9-10-30(32)31-23-41-22-28(31)20-33(38)39)34(40)36-13-16-37-14-11-25(12-15-37)17-24-5-2-1-3-6-24/h1-10,18-19,23,25,28H,11-17,20-22H2,(H,36,40)/t28-/m1/s1
InChIKeyLUXGYOSTFXZOND-MUUNZHRXSA-N
MW569.75 g/mol
LogP6.15
Rot. Bonds8

About (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide

(3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide (PubChem CID 90332125) has the molecular formula C34H36FN3O2S and a molecular weight of 569.75 g/mol. Its IUPAC name is (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide.

Molecular Properties

Compound Name(3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide
PubChem CID90332125
Molecular FormulaC34H36FN3O2S
Molecular Weight569.75 g/mol
Exact Mass569.25
IUPAC Name(3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C[C@@H]1CSC=C21
InChIInChI=1S/C34H36FN3O2S/c35-29-8-4-7-26(18-29)21-38-32-19-27(9-10-30(32)31-23-41-22-28(31)20-33(38)39)34(40)36-13-16-37-14-11-25(12-15-37)17-24-5-2-1-3-6-24/h1-10,18-19,23,25,28H,11-17,20-22H2,(H,36,40)/t28-/m1/s1
InChIKeyLUXGYOSTFXZOND-MUUNZHRXSA-N
XLogP6.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide?
The IUPAC name of (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide (CID 90332125) is (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide.
What is the SMILES notation for (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide?
The canonical SMILES for (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide is O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)C[C@@H]1CSC=C21.
What is the InChIKey of (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide?
The InChIKey is LUXGYOSTFXZOND-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H36FN3O2S/c35-29-8-4-7-26(18-29)21-38-32-19-27(9-10-30(32)31-23-41-22-28(31)20-33(38)39)34(40)36-13-16-37-14-11-25(12-15-37)17-24-5-2-1-3-6-24/h1-10,18-19,23,25,28H,11-17,20-22H2,(H,36,40)/t28-/m1/s1.
What are the key properties of (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide?
(3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-3H-thieno[3,4-d][1]benzazepine-8-carboxamide is sourced from PubChem (CID 90332125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).