(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C26H32ClFN2O3 — CID 58080398

IUPAC(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2F)C1
InChIInChI=1S/C26H32ClFN2O3/c1-18(2)14-30(15-19-12-22(27)25-24(13-19)32-10-5-11-33-25)26(31)21-8-9-29(17-21)16-20-6-3-4-7-23(20)28/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3/t21-/m1/s1
InChIKeyDPZANGVSPZVPFK-OAQYLSRUSA-N
MW475.00 g/mol
LogP5.15
Rot. Bonds7

About (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080398) has the molecular formula C26H32ClFN2O3 and a molecular weight of 475.00 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080398
Molecular FormulaC26H32ClFN2O3
Molecular Weight475.00 g/mol
Exact Mass474.21
IUPAC Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2F)C1
InChIInChI=1S/C26H32ClFN2O3/c1-18(2)14-30(15-19-12-22(27)25-24(13-19)32-10-5-11-33-25)26(31)21-8-9-29(17-21)16-20-6-3-4-7-23(20)28/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3/t21-/m1/s1
InChIKeyDPZANGVSPZVPFK-OAQYLSRUSA-N
XLogP5.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080398) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2F)C1.
What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is DPZANGVSPZVPFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32ClFN2O3/c1-18(2)14-30(15-19-12-22(27)25-24(13-19)32-10-5-11-33-25)26(31)21-8-9-29(17-21)16-20-6-3-4-7-23(20)28/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 475.00 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).