(8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene

C14H16ClFN4O — CID 178160956

IUPAC(8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene
SMILESC[C@@H]1C[C@H]2COCCCN2c2n[nH]c3c(F)c(Cl)nc1c23
InChIInChI=1S/C14H16ClFN4O/c1-7-5-8-6-21-4-2-3-20(8)14-9-11(7)17-13(15)10(16)12(9)18-19-14/h7-8H,2-6H2,1H3,(H,18,19)/t7-,8+/m1/s1
InChIKeyGETCTTUEUXYJBT-SFYZADRCSA-N
MW310.76 g/mol
LogP2.85
Rot. Bonds

About (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene

(8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene (PubChem CID 178160956) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene.

Molecular Properties

Compound Name(8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene
PubChem CID178160956
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name(8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene
SMILESC[C@@H]1C[C@H]2COCCCN2c2n[nH]c3c(F)c(Cl)nc1c23
InChIInChI=1S/C14H16ClFN4O/c1-7-5-8-6-21-4-2-3-20(8)14-9-11(7)17-13(15)10(16)12(9)18-19-14/h7-8H,2-6H2,1H3,(H,18,19)/t7-,8+/m1/s1
InChIKeyGETCTTUEUXYJBT-SFYZADRCSA-N
XLogP2.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene?
The IUPAC name of (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene (CID 178160956) is (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene.
What is the SMILES notation for (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene?
The canonical SMILES for (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene is C[C@@H]1C[C@H]2COCCCN2c2n[nH]c3c(F)c(Cl)nc1c23.
What is the InChIKey of (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene?
The InChIKey is GETCTTUEUXYJBT-SFYZADRCSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-7-5-8-6-21-4-2-3-20(8)14-9-11(7)17-13(15)10(16)12(9)18-19-14/h7-8H,2-6H2,1H3,(H,18,19)/t7-,8+/m1/s1.
What are the key properties of (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene?
(8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene has a molecular weight of 310.76 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R)-13-chloro-14-fluoro-10-methyl-6-oxa-2,12,16,17-tetrazatetracyclo[9.6.1.02,8.015,18]octadeca-1(17),11,13,15(18)-tetraene is sourced from PubChem (CID 178160956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).