(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

C23H33ClN4O3 — CID 59149894

IUPAC(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@@H]1CN(CCCN2CCC3(CC3)[C@H](O)C2)C(=O)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H33ClN4O3/c1-17-15-27(11-3-10-26-13-9-23(7-8-23)20(29)16-26)21(30)6-12-28(17)22(31)25-19-5-2-4-18(24)14-19/h2,4-5,14,17,20,29H,3,6-13,15-16H2,1H3,(H,25,31)/t17-,20-/m1/s1
InChIKeyKHXDYNVHHDTFSH-YLJYHZDGSA-N
MW449.00 g/mol
LogP3.03
Rot. Bonds5

About (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 59149894) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID59149894
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@@H]1CN(CCCN2CCC3(CC3)[C@H](O)C2)C(=O)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H33ClN4O3/c1-17-15-27(11-3-10-26-13-9-23(7-8-23)20(29)16-26)21(30)6-12-28(17)22(31)25-19-5-2-4-18(24)14-19/h2,4-5,14,17,20,29H,3,6-13,15-16H2,1H3,(H,25,31)/t17-,20-/m1/s1
InChIKeyKHXDYNVHHDTFSH-YLJYHZDGSA-N
XLogP3.03
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide (CID 59149894) is (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide is C[C@@H]1CN(CCCN2CCC3(CC3)[C@H](O)C2)C(=O)CCN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is KHXDYNVHHDTFSH-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H33ClN4O3/c1-17-15-27(11-3-10-26-13-9-23(7-8-23)20(29)16-26)21(30)6-12-28(17)22(31)25-19-5-2-4-18(24)14-19/h2,4-5,14,17,20,29H,3,6-13,15-16H2,1H3,(H,25,31)/t17-,20-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide?
(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 449.00 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59149894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).