4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride

C28H32ClFN2O4 — CID 20502651

IUPAC4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride
SMILESCl.O=C(NC1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H31FN2O4.ClH/c29-20-8-6-19(7-9-20)27(32)30-21-12-15-31(16-13-21)14-3-17-34-22-10-11-24-23-4-1-2-5-25(23)28(33)35-26(24)18-22;/h6-11,18,21H,1-5,12-17H2,(H,30,32);1H
InChIKeyDDEKAWYHJDUGOU-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.90
Rot. Bonds7

About 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride

4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride (PubChem CID 20502651) has the molecular formula C28H32ClFN2O4 and a molecular weight of 515.03 g/mol. Its IUPAC name is 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride
PubChem CID20502651
Molecular FormulaC28H32ClFN2O4
Molecular Weight515.03 g/mol
Exact Mass514.20
IUPAC Name4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride
SMILESCl.O=C(NC1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H31FN2O4.ClH/c29-20-8-6-19(7-9-20)27(32)30-21-12-15-31(16-13-21)14-3-17-34-22-10-11-24-23-4-1-2-5-25(23)28(33)35-26(24)18-22;/h6-11,18,21H,1-5,12-17H2,(H,30,32);1H
InChIKeyDDEKAWYHJDUGOU-UHFFFAOYSA-N
XLogP4.90
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride (CID 20502651) is 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride is Cl.O=C(NC1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride?
The InChIKey is DDEKAWYHJDUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4.ClH/c29-20-8-6-19(7-9-20)27(32)30-21-12-15-31(16-13-21)14-3-17-34-22-10-11-24-23-4-1-2-5-25(23)28(33)35-26(24)18-22;/h6-11,18,21H,1-5,12-17H2,(H,30,32);1H.
What are the key properties of 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride?
4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride has a molecular weight of 515.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride is sourced from PubChem (CID 20502651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).