[(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate

C14H9ClFN3O4 — CID 70076958

IUPAC[(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ncn2c1[C@@H]1CCN1C(=O)c1c-2ccc(F)c1Cl
InChIInChI=1S/C14H9ClFN3O4/c15-10-6(16)1-2-7-9(10)13(20)18-4-3-8(18)11-12(23-14(21)22)17-5-19(7)11/h1-2,5,8H,3-4H2,(H,21,22)/t8-/m0/s1
InChIKeyZZFZFXFNKUKNOJ-QMMMGPOBSA-N
MW337.69 g/mol
LogP2.62
Rot. Bonds1

About [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate

[(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate (PubChem CID 70076958) has the molecular formula C14H9ClFN3O4 and a molecular weight of 337.69 g/mol. Its IUPAC name is [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate
PubChem CID70076958
Molecular FormulaC14H9ClFN3O4
Molecular Weight337.69 g/mol
Exact Mass337.03
IUPAC Name[(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ncn2c1[C@@H]1CCN1C(=O)c1c-2ccc(F)c1Cl
InChIInChI=1S/C14H9ClFN3O4/c15-10-6(16)1-2-7-9(10)13(20)18-4-3-8(18)11-12(23-14(21)22)17-5-19(7)11/h1-2,5,8H,3-4H2,(H,21,22)/t8-/m0/s1
InChIKeyZZFZFXFNKUKNOJ-QMMMGPOBSA-N
XLogP2.62
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate?
The IUPAC name of [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate (CID 70076958) is [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate.
What is the SMILES notation for [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate?
The canonical SMILES for [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate is O=C(O)Oc1ncn2c1[C@@H]1CCN1C(=O)c1c-2ccc(F)c1Cl.
What is the InChIKey of [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate?
The InChIKey is ZZFZFXFNKUKNOJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H9ClFN3O4/c15-10-6(16)1-2-7-9(10)13(20)18-4-3-8(18)11-12(23-14(21)22)17-5-19(7)11/h1-2,5,8H,3-4H2,(H,21,22)/t8-/m0/s1.
What are the key properties of [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate?
[(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate has a molecular weight of 337.69 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate is sourced from PubChem (CID 70076958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).