[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C35H47FN2O2Si — CID 90384746

IUPAC[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)[C@]13CCN(CCCF)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C35H47FN2O2Si/c1-33(2,3)41(4,5)40-27-13-12-25-20-30-34-15-14-29-31(35(34,28(25)21-27)16-19-37(30)18-9-17-36)26(22-34)23-38(29)32(39)24-10-7-6-8-11-24/h6-8,10-13,21,26,29-31H,9,14-20,22-23H2,1-5H3/t26-,29?,30-,31?,34-,35+/m1/s1
InChIKeyPDLGHKCFMURPAB-FDNIFMLKSA-N
MW574.86 g/mol
LogP7.24
Rot. Bonds6

About [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 90384746) has the molecular formula C35H47FN2O2Si and a molecular weight of 574.86 g/mol. Its IUPAC name is [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID90384746
Molecular FormulaC35H47FN2O2Si
Molecular Weight574.86 g/mol
Exact Mass574.34
IUPAC Name[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)[C@]13CCN(CCCF)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C35H47FN2O2Si/c1-33(2,3)41(4,5)40-27-13-12-25-20-30-34-15-14-29-31(35(34,28(25)21-27)16-19-37(30)18-9-17-36)26(22-34)23-38(29)32(39)24-10-7-6-8-11-24/h6-8,10-13,21,26,29-31H,9,14-20,22-23H2,1-5H3/t26-,29?,30-,31?,34-,35+/m1/s1
InChIKeyPDLGHKCFMURPAB-FDNIFMLKSA-N
XLogP7.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.86
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 90384746) is [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)[C@]13CCN(CCCF)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2.
What is the InChIKey of [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is PDLGHKCFMURPAB-FDNIFMLKSA-N. The full InChI is InChI=1S/C35H47FN2O2Si/c1-33(2,3)41(4,5)40-27-13-12-25-20-30-34-15-14-29-31(35(34,28(25)21-27)16-19-37(30)18-9-17-36)26(22-34)23-38(29)32(39)24-10-7-6-8-11-24/h6-8,10-13,21,26,29-31H,9,14-20,22-23H2,1-5H3/t26-,29?,30-,31?,34-,35+/m1/s1.
What are the key properties of [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 574.86 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3-fluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 90384746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).