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

C35H46F2N2O2Si — CID 90384323

IUPAC[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3,3-difluoropropyl)-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(CCC(F)F)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C35H46F2N2O2Si/c1-33(2,3)42(4,5)41-26-12-11-24-19-29-34-15-13-28-31(25(21-34)22-39(28)32(40)23-9-7-6-8-10-23)35(34,27(24)20-26)16-18-38(29)17-14-30(36)37/h6-12,20,25,28-31H,13-19,21-22H2,1-5H3/t25-,28?,29-,31?,34-,35+/m1/s1
InChIKeyDTWVECJWQWJVEM-QJENDVHSSA-N
MW592.85 g/mol
LogP7.53
Rot. Bonds6

About [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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 90384323) has the molecular formula C35H46F2N2O2Si and a molecular weight of 592.85 g/mol. Its IUPAC name is [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID90384323
Molecular FormulaC35H46F2N2O2Si
Molecular Weight592.85 g/mol
Exact Mass592.33
IUPAC Name[(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3,3-difluoropropyl)-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(CCC(F)F)[C@H](C2)[C@]12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C35H46F2N2O2Si/c1-33(2,3)42(4,5)41-26-12-11-24-19-29-34-15-13-28-31(25(21-34)22-39(28)32(40)23-9-7-6-8-10-23)35(34,27(24)20-26)16-18-38(29)17-14-30(36)37/h6-12,20,25,28-31H,13-19,21-22H2,1-5H3/t25-,28?,29-,31?,34-,35+/m1/s1
InChIKeyDTWVECJWQWJVEM-QJENDVHSSA-N
XLogP7.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 57.53
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-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 90384323) is [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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(CCC(F)F)[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-(3,3-difluoropropyl)-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 DTWVECJWQWJVEM-QJENDVHSSA-N. The full InChI is InChI=1S/C35H46F2N2O2Si/c1-33(2,3)42(4,5)41-26-12-11-24-19-29-34-15-13-28-31(25(21-34)22-39(28)32(40)23-9-7-6-8-10-23)35(34,27(24)20-26)16-18-38(29)17-14-30(36)37/h6-12,20,25,28-31H,13-19,21-22H2,1-5H3/t25-,28?,29-,31?,34-,35+/m1/s1.
What are the key properties of [(1R,3S,9S,10R)-15-[tert-butyl(dimethyl)silyl]oxy-20-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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 592.85 g/mol, XLogP of 7.53, 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-(3,3-difluoropropyl)-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 90384323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).