(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C16H18F2N4O3 — CID 167060799

IUPAC(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCCC(O)(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H18F2N4O3/c1-9-3-2-5-16(24,25)12-7-10(4-6-19-12)13-11(21-14(9)23)8-20-22(13)15(17)18/h4,6-9,15,24-25H,2-3,5H2,1H3,(H,21,23)/t9-/m1/s1
InChIKeyUKXUEXIHTOCKST-SECBINFHSA-N
MW352.34 g/mol
LogP2.24
Rot. Bonds1

About (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 167060799) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID167060799
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCCC(O)(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H18F2N4O3/c1-9-3-2-5-16(24,25)12-7-10(4-6-19-12)13-11(21-14(9)23)8-20-22(13)15(17)18/h4,6-9,15,24-25H,2-3,5H2,1H3,(H,21,23)/t9-/m1/s1
InChIKeyUKXUEXIHTOCKST-SECBINFHSA-N
XLogP2.24
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167060799) is (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCCC(O)(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is UKXUEXIHTOCKST-SECBINFHSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-9-3-2-5-16(24,25)12-7-10(4-6-19-12)13-11(21-14(9)23)8-20-22(13)15(17)18/h4,6-9,15,24-25H,2-3,5H2,1H3,(H,21,23)/t9-/m1/s1.
What are the key properties of (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 352.34 g/mol, XLogP of 2.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 167060799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).