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

C19H19FN4O2 — CID 170727052

IUPAC[(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol
SMILESCc1nc2c3c(nc(C)c(F)c3n1)OC[C@H](CO)N2Cc1ccccc1
InChIInChI=1S/C19H19FN4O2/c1-11-16(20)17-15-18(23-12(2)22-17)24(8-13-6-4-3-5-7-13)14(9-25)10-26-19(15)21-11/h3-7,14,25H,8-10H2,1-2H3/t14-/m0/s1
InChIKeyMYVQZTFCGVFOLN-AWEZNQCLSA-N
MW354.39 g/mol
LogP2.54
Rot. Bonds3

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

[(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol (PubChem CID 170727052) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol.

Molecular Properties

Compound Name[(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol
PubChem CID170727052
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name[(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol
SMILESCc1nc2c3c(nc(C)c(F)c3n1)OC[C@H](CO)N2Cc1ccccc1
InChIInChI=1S/C19H19FN4O2/c1-11-16(20)17-15-18(23-12(2)22-17)24(8-13-6-4-3-5-7-13)14(9-25)10-26-19(15)21-11/h3-7,14,25H,8-10H2,1-2H3/t14-/m0/s1
InChIKeyMYVQZTFCGVFOLN-AWEZNQCLSA-N
XLogP2.54
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol?
The IUPAC name of [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol (CID 170727052) is [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol.
What is the SMILES notation for [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol?
The canonical SMILES for [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol is Cc1nc2c3c(nc(C)c(F)c3n1)OC[C@H](CO)N2Cc1ccccc1.
What is the InChIKey of [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol?
The InChIKey is MYVQZTFCGVFOLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-11-16(20)17-15-18(23-12(2)22-17)24(8-13-6-4-3-5-7-13)14(9-25)10-26-19(15)21-11/h3-7,14,25H,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol?
[(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol has a molecular weight of 354.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S)-13-benzyl-6-fluoro-3,7-dimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methanol is sourced from PubChem (CID 170727052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).