3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

C27H40Cl2N4O2 — CID 127054323

IUPAC3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCC(CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCCCC2)C1=O)C1CC1
InChIInChI=1S/C27H40Cl2N4O2/c1-2-19(20-6-7-20)18-33-15-10-22(17-30-26(34)21-8-9-23(28)24(29)16-21)31-25(27(33)35)11-14-32-12-4-3-5-13-32/h8-9,16,19-20,22,25,31H,2-7,10-15,17-18H2,1H3,(H,30,34)/t19?,22-,25-/m1/s1
InChIKeyZEQPGUYIMWCIOD-VUVXDHNJSA-N
MW523.55 g/mol
LogP4.59
Rot. Bonds10

About 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 127054323) has the molecular formula C27H40Cl2N4O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID127054323
Molecular FormulaC27H40Cl2N4O2
Molecular Weight523.55 g/mol
Exact Mass522.25
IUPAC Name3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCC(CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCCCC2)C1=O)C1CC1
InChIInChI=1S/C27H40Cl2N4O2/c1-2-19(20-6-7-20)18-33-15-10-22(17-30-26(34)21-8-9-23(28)24(29)16-21)31-25(27(33)35)11-14-32-12-4-3-5-13-32/h8-9,16,19-20,22,25,31H,2-7,10-15,17-18H2,1H3,(H,30,34)/t19?,22-,25-/m1/s1
InChIKeyZEQPGUYIMWCIOD-VUVXDHNJSA-N
XLogP4.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 127054323) is 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is CCC(CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCCCC2)C1=O)C1CC1.
What is the InChIKey of 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is ZEQPGUYIMWCIOD-VUVXDHNJSA-N. The full InChI is InChI=1S/C27H40Cl2N4O2/c1-2-19(20-6-7-20)18-33-15-10-22(17-30-26(34)21-8-9-23(28)24(29)16-21)31-25(27(33)35)11-14-32-12-4-3-5-13-32/h8-9,16,19-20,22,25,31H,2-7,10-15,17-18H2,1H3,(H,30,34)/t19?,22-,25-/m1/s1.
What are the key properties of 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 523.55 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[(3R,5R)-1-(2-cyclopropylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 127054323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).