1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide

C30H41FN2O2 — CID 145382296

IUPAC1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide
SMILESCCc1c(F)cccc1CN1CCC(C(=O)N(Cc2cc(C)c3c(c2)OCCCC3)CC(C)C)C1
InChIInChI=1S/C30H41FN2O2/c1-5-26-24(9-8-11-28(26)31)19-32-13-12-25(20-32)30(34)33(17-21(2)3)18-23-15-22(4)27-10-6-7-14-35-29(27)16-23/h8-9,11,15-16,21,25H,5-7,10,12-14,17-20H2,1-4H3
InChIKeyRCAYNBREJJGCQW-UHFFFAOYSA-N
MW480.67 g/mol
LogP5.92
Rot. Bonds8

About 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide

1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 145382296) has the molecular formula C30H41FN2O2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID145382296
Molecular FormulaC30H41FN2O2
Molecular Weight480.67 g/mol
Exact Mass480.32
IUPAC Name1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide
SMILESCCc1c(F)cccc1CN1CCC(C(=O)N(Cc2cc(C)c3c(c2)OCCCC3)CC(C)C)C1
InChIInChI=1S/C30H41FN2O2/c1-5-26-24(9-8-11-28(26)31)19-32-13-12-25(20-32)30(34)33(17-21(2)3)18-23-15-22(4)27-10-6-7-14-35-29(27)16-23/h8-9,11,15-16,21,25H,5-7,10,12-14,17-20H2,1-4H3
InChIKeyRCAYNBREJJGCQW-UHFFFAOYSA-N
XLogP5.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide (CID 145382296) is 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide is CCc1c(F)cccc1CN1CCC(C(=O)N(Cc2cc(C)c3c(c2)OCCCC3)CC(C)C)C1.
What is the InChIKey of 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is RCAYNBREJJGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O2/c1-5-26-24(9-8-11-28(26)31)19-32-13-12-25(20-32)30(34)33(17-21(2)3)18-23-15-22(4)27-10-6-7-14-35-29(27)16-23/h8-9,11,15-16,21,25H,5-7,10,12-14,17-20H2,1-4H3.
What are the key properties of 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide?
1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 480.67 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 145382296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).