[[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol

C26H31F2N5O4S — CID 155052109

IUPAC[[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N=S(C)(=O)Cc1cc2cc(c1)OCCCNc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C26H31F2N5O4S/c1-26(2,3)37-25(34)33-38(4,35)15-16-10-18-13-19(11-16)36-9-5-8-29-22-12-17(27)6-7-20(22)23-21(28)14-30-24(31-18)32-23/h6-7,10-14,25,29,34H,5,8-9,15H2,1-4H3,(H,30,31,32)
InChIKeyZGCUBVVWUKDLKJ-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.05
Rot. Bonds4

About [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol

[[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 155052109) has the molecular formula C26H31F2N5O4S and a molecular weight of 547.63 g/mol. Its IUPAC name is [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID155052109
Molecular FormulaC26H31F2N5O4S
Molecular Weight547.63 g/mol
Exact Mass547.21
IUPAC Name[[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N=S(C)(=O)Cc1cc2cc(c1)OCCCNc1cc(F)ccc1-c1nc(ncc1F)N2
InChIInChI=1S/C26H31F2N5O4S/c1-26(2,3)37-25(34)33-38(4,35)15-16-10-18-13-19(11-16)36-9-5-8-29-22-12-17(27)6-7-20(22)23-21(28)14-30-24(31-18)32-23/h6-7,10-14,25,29,34H,5,8-9,15H2,1-4H3,(H,30,31,32)
InChIKeyZGCUBVVWUKDLKJ-UHFFFAOYSA-N
XLogP5.05
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol (CID 155052109) is [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)N=S(C)(=O)Cc1cc2cc(c1)OCCCNc1cc(F)ccc1-c1nc(ncc1F)N2.
What is the InChIKey of [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is ZGCUBVVWUKDLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O4S/c1-26(2,3)37-25(34)33-38(4,35)15-16-10-18-13-19(11-16)36-9-5-8-29-22-12-17(27)6-7-20(22)23-21(28)14-30-24(31-18)32-23/h6-7,10-14,25,29,34H,5,8-9,15H2,1-4H3,(H,30,31,32).
What are the key properties of [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol?
[[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 547.63 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5,22-difluoro-12-oxa-8,18,20,23-tetrazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 155052109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).