bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate

C32H36F2N8O5 — CID 135566123

IUPACbis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate
SMILESC[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34.C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34.O.O.O
InChIInChI=1S/2C16H15FN4O.3H2O/c2*1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16;;;/h2*5-6,18H,2-4,7H2,1H3,(H,20,22);3*1H2/t2*16-;;;/m11.../s1
InChIKeyDSUDUMUXDPNRBY-WWUGNDHESA-N
MW650.69 g/mol
LogP1.68
Rot. Bonds

About bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate

bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate (PubChem CID 135566123) has the molecular formula C32H36F2N8O5 and a molecular weight of 650.69 g/mol. Its IUPAC name is bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate.

Molecular Properties

Compound Namebis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate
PubChem CID135566123
Molecular FormulaC32H36F2N8O5
Molecular Weight650.69 g/mol
Exact Mass650.28
IUPAC Namebis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate
SMILESC[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34.C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34.O.O.O
InChIInChI=1S/2C16H15FN4O.3H2O/c2*1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16;;;/h2*5-6,18H,2-4,7H2,1H3,(H,20,22);3*1H2/t2*16-;;;/m11.../s1
InChIKeyDSUDUMUXDPNRBY-WWUGNDHESA-N
XLogP1.68
TPSA215.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.69
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate?
The IUPAC name of bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate (CID 135566123) is bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate.
What is the SMILES notation for bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate?
The canonical SMILES for bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate is C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34.C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34.O.O.O.
What is the InChIKey of bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate?
The InChIKey is DSUDUMUXDPNRBY-WWUGNDHESA-N. The full InChI is InChI=1S/2C16H15FN4O.3H2O/c2*1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16;;;/h2*5-6,18H,2-4,7H2,1H3,(H,20,22);3*1H2/t2*16-;;;/m11.../s1.
What are the key properties of bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate?
bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate has a molecular weight of 650.69 g/mol, XLogP of 1.68, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one);trihydrate is sourced from PubChem (CID 135566123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).