(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C20H25FN4O3S — CID 125255467

IUPAC(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCC(C)CN1[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25FN4O3S/c1-14(2)13-25-16-7-9-24(20-22-11-15(21)12-23-20)10-8-17(16)28-18-5-3-4-6-19(18)29(25,26)27/h3-6,11-12,14,16-17H,7-10,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyFBZNJBFLMOGHQP-SJORKVTESA-N
MW420.51 g/mol
LogP2.69
Rot. Bonds3

About (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 125255467) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID125255467
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCC(C)CN1[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25FN4O3S/c1-14(2)13-25-16-7-9-24(20-22-11-15(21)12-23-20)10-8-17(16)28-18-5-3-4-6-19(18)29(25,26)27/h3-6,11-12,14,16-17H,7-10,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyFBZNJBFLMOGHQP-SJORKVTESA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 125255467) is (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is CC(C)CN1[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is FBZNJBFLMOGHQP-SJORKVTESA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-14(2)13-25-16-7-9-24(20-22-11-15(21)12-23-20)10-8-17(16)28-18-5-3-4-6-19(18)29(25,26)27/h3-6,11-12,14,16-17H,7-10,13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 420.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 125255467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).