1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C27H35ClN2O2 — CID 58080466

IUPAC1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H35ClN2O2/c1-20(2)16-30(18-22-14-23-10-6-7-13-32-26(23)25(28)15-22)27(31)24-11-12-29(19-24)17-21-8-4-3-5-9-21/h3-5,8-9,14-15,20,24H,6-7,10-13,16-19H2,1-2H3
InChIKeyNWBMTPWDTVLTJY-UHFFFAOYSA-N
MW455.04 g/mol
LogP5.56
Rot. Bonds7

About 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080466) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080466
Molecular FormulaC27H35ClN2O2
Molecular Weight455.04 g/mol
Exact Mass454.24
IUPAC Name1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H35ClN2O2/c1-20(2)16-30(18-22-14-23-10-6-7-13-32-26(23)25(28)15-22)27(31)24-11-12-29(19-24)17-21-8-4-3-5-9-21/h3-5,8-9,14-15,20,24H,6-7,10-13,16-19H2,1-2H3
InChIKeyNWBMTPWDTVLTJY-UHFFFAOYSA-N
XLogP5.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.04
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080466) is 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is NWBMTPWDTVLTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O2/c1-20(2)16-30(18-22-14-23-10-6-7-13-32-26(23)25(28)15-22)27(31)24-11-12-29(19-24)17-21-8-4-3-5-9-21/h3-5,8-9,14-15,20,24H,6-7,10-13,16-19H2,1-2H3.
What are the key properties of 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 455.04 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).