N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide

C27H35N5O3 — CID 20908963

IUPACN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H35N5O3/c33-25(28-14-7-15-30-16-18-31(19-17-30)21-8-2-1-3-9-21)20-32-23-11-4-5-12-24(23)35-26-22(27(32)34)10-6-13-29-26/h4-6,10-13,21H,1-3,7-9,14-20H2,(H,28,33)
InChIKeyXLXQPTMNZKGRGJ-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.29
Rot. Bonds7

About N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide

N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide (PubChem CID 20908963) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
PubChem CID20908963
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H35N5O3/c33-25(28-14-7-15-30-16-18-31(19-17-30)21-8-2-1-3-9-21)20-32-23-11-4-5-12-24(23)35-26-22(27(32)34)10-6-13-29-26/h4-6,10-13,21H,1-3,7-9,14-20H2,(H,28,33)
InChIKeyXLXQPTMNZKGRGJ-UHFFFAOYSA-N
XLogP3.29
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
The IUPAC name of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide (CID 20908963) is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide.
What is the SMILES notation for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
The canonical SMILES for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide is O=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
The InChIKey is XLXQPTMNZKGRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c33-25(28-14-7-15-30-16-18-31(19-17-30)21-8-2-1-3-9-21)20-32-23-11-4-5-12-24(23)35-26-22(27(32)34)10-6-13-29-26/h4-6,10-13,21H,1-3,7-9,14-20H2,(H,28,33).
What are the key properties of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide?
N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide has a molecular weight of 477.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide is sourced from PubChem (CID 20908963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).