N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide

C28H33FN2O2 — CID 126694555

IUPACN-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
SMILESO=C(NC1CCC23CCC1C21CCN(CCCF)C3Cc2ccc(O)cc21)c1ccccc1
InChIInChI=1S/C28H33FN2O2/c29-14-4-15-31-16-13-28-22-9-11-27(28,25(31)17-20-7-8-21(32)18-23(20)28)12-10-24(22)30-26(33)19-5-2-1-3-6-19/h1-3,5-8,18,22,24-25,32H,4,9-17H2,(H,30,33)
InChIKeyMSAIXZMPLZXTSQ-UHFFFAOYSA-N
MW448.58 g/mol
LogP4.61
Rot. Bonds5

About N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide

N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide (PubChem CID 126694555) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 g/mol. Its IUPAC name is N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide.

Molecular Properties

Compound NameN-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
PubChem CID126694555
Molecular FormulaC28H33FN2O2
Molecular Weight448.58 g/mol
Exact Mass448.25
IUPAC NameN-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
SMILESO=C(NC1CCC23CCC1C21CCN(CCCF)C3Cc2ccc(O)cc21)c1ccccc1
InChIInChI=1S/C28H33FN2O2/c29-14-4-15-31-16-13-28-22-9-11-27(28,25(31)17-20-7-8-21(32)18-23(20)28)12-10-24(22)30-26(33)19-5-2-1-3-6-19/h1-3,5-8,18,22,24-25,32H,4,9-17H2,(H,30,33)
InChIKeyMSAIXZMPLZXTSQ-UHFFFAOYSA-N
XLogP4.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
The IUPAC name of N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide (CID 126694555) is N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide.
What is the SMILES notation for N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
The canonical SMILES for N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide is O=C(NC1CCC23CCC1C21CCN(CCCF)C3Cc2ccc(O)cc21)c1ccccc1.
What is the InChIKey of N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
The InChIKey is MSAIXZMPLZXTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O2/c29-14-4-15-31-16-13-28-22-9-11-27(28,25(31)17-20-7-8-21(32)18-23(20)28)12-10-24(22)30-26(33)19-5-2-1-3-6-19/h1-3,5-8,18,22,24-25,32H,4,9-17H2,(H,30,33).
What are the key properties of N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide?
N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide has a molecular weight of 448.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide is sourced from PubChem (CID 126694555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).