2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid

C13H10FN3O4 — CID 67971898

IUPAC2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N[C@H]2CC(=O)O
InChIInChI=1S/C13H10FN3O4/c1-5-9-6-2-3-15-12(14)10(6)13(20)16-7(4-8(18)19)11(9)21-17-5/h2-3,7H,4H2,1H3,(H,16,20)(H,18,19)/t7-/m0/s1
InChIKeyOVRXODASTSJBOZ-ZETCQYMHSA-N
MW291.24 g/mol
LogP1.44
Rot. Bonds2

About 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid

2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid (PubChem CID 67971898) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid
PubChem CID67971898
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid
SMILESCc1noc2c1-c1ccnc(F)c1C(=O)N[C@H]2CC(=O)O
InChIInChI=1S/C13H10FN3O4/c1-5-9-6-2-3-15-12(14)10(6)13(20)16-7(4-8(18)19)11(9)21-17-5/h2-3,7H,4H2,1H3,(H,16,20)(H,18,19)/t7-/m0/s1
InChIKeyOVRXODASTSJBOZ-ZETCQYMHSA-N
XLogP1.44
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid?
The IUPAC name of 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid (CID 67971898) is 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid?
The canonical SMILES for 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid is Cc1noc2c1-c1ccnc(F)c1C(=O)N[C@H]2CC(=O)O.
What is the InChIKey of 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid?
The InChIKey is OVRXODASTSJBOZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H10FN3O4/c1-5-9-6-2-3-15-12(14)10(6)13(20)16-7(4-8(18)19)11(9)21-17-5/h2-3,7H,4H2,1H3,(H,16,20)(H,18,19)/t7-/m0/s1.
What are the key properties of 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid?
2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid has a molecular weight of 291.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-11-fluoro-3-methyl-9-oxo-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-7-yl]acetic acid is sourced from PubChem (CID 67971898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).