(12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C19H19FN4O — CID 170726453

IUPAC(12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCc1nc2c3c(nc(C)c(F)c3n1)OC[C@H](C)N2Cc1ccccc1
InChIInChI=1S/C19H19FN4O/c1-11-10-25-19-15-17(16(20)12(2)21-19)22-13(3)23-18(15)24(11)9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyYYYKYBKJWLHDRM-NSHDSACASA-N
MW338.39 g/mol
LogP3.57
Rot. Bonds2

About (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

(12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 170726453) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name(12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726453
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name(12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCc1nc2c3c(nc(C)c(F)c3n1)OC[C@H](C)N2Cc1ccccc1
InChIInChI=1S/C19H19FN4O/c1-11-10-25-19-15-17(16(20)12(2)21-19)22-13(3)23-18(15)24(11)9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyYYYKYBKJWLHDRM-NSHDSACASA-N
XLogP3.57
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726453) is (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is Cc1nc2c3c(nc(C)c(F)c3n1)OC[C@H](C)N2Cc1ccccc1.
What is the InChIKey of (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is YYYKYBKJWLHDRM-NSHDSACASA-N. The full InChI is InChI=1S/C19H19FN4O/c1-11-10-25-19-15-17(16(20)12(2)21-19)22-13(3)23-18(15)24(11)9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
(12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 338.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-13-benzyl-6-fluoro-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 170726453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).