(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C28H32ClF2N3O3 — CID 66726389

IUPAC(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCC(F)(F)CO2)C(=O)[C@@H]1CCN(Cc2cccc3cc[nH]c23)C1
InChIInChI=1S/C28H32ClF2N3O3/c1-18(2)12-34(13-19-10-23(29)26-24(11-19)36-16-28(30,31)17-37-26)27(35)22-7-9-33(15-22)14-21-5-3-4-20-6-8-32-25(20)21/h3-6,8,10-11,18,22,32H,7,9,12-17H2,1-2H3/t22-/m1/s1
InChIKeyNYZQNXXCSARADX-JOCHJYFZSA-N
MW532.03 g/mol
LogP5.73
Rot. Bonds7

About (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 66726389) has the molecular formula C28H32ClF2N3O3 and a molecular weight of 532.03 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID66726389
Molecular FormulaC28H32ClF2N3O3
Molecular Weight532.03 g/mol
Exact Mass531.21
IUPAC Name(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCC(F)(F)CO2)C(=O)[C@@H]1CCN(Cc2cccc3cc[nH]c23)C1
InChIInChI=1S/C28H32ClF2N3O3/c1-18(2)12-34(13-19-10-23(29)26-24(11-19)36-16-28(30,31)17-37-26)27(35)22-7-9-33(15-22)14-21-5-3-4-20-6-8-32-25(20)21/h3-6,8,10-11,18,22,32H,7,9,12-17H2,1-2H3/t22-/m1/s1
InChIKeyNYZQNXXCSARADX-JOCHJYFZSA-N
XLogP5.73
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-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-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 66726389) is (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCC(F)(F)CO2)C(=O)[C@@H]1CCN(Cc2cccc3cc[nH]c23)C1.
What is the InChIKey of (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is NYZQNXXCSARADX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32ClF2N3O3/c1-18(2)12-34(13-19-10-23(29)26-24(11-19)36-16-28(30,31)17-37-26)27(35)22-7-9-33(15-22)14-21-5-3-4-20-6-8-32-25(20)21/h3-6,8,10-11,18,22,32H,7,9,12-17H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 532.03 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 66726389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).