(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C11H11FN2O — CID 177312182

IUPAC(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1nc2c(F)ccc3c2n1[C@@H](C)CO3
InChIInChI=1S/C11H11FN2O/c1-6-5-15-9-4-3-8(12)10-11(9)14(6)7(2)13-10/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyBEXFTQSFSYKVMX-LURJTMIESA-N
MW206.22 g/mol
LogP2.44
Rot. Bonds

About (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 177312182) has the molecular formula C11H11FN2O and a molecular weight of 206.22 g/mol. Its IUPAC name is (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID177312182
Molecular FormulaC11H11FN2O
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1nc2c(F)ccc3c2n1[C@@H](C)CO3
InChIInChI=1S/C11H11FN2O/c1-6-5-15-9-4-3-8(12)10-11(9)14(6)7(2)13-10/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyBEXFTQSFSYKVMX-LURJTMIESA-N
XLogP2.44
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Related Compounds

2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane
CID 176685608
(3R,4R)-4-[[5-fluoro-4-[(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 167226237
(3R)-6-bromo-3,4-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 129389119
methyl (3S)-3-(5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)pyrrolidine-1-carboxylate
CID 176685490
1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 15006717
(2S,6R)-4-(6-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylmorpholine
CID 170774991
7-fluoro-2-methyl-1-piperidin-4-ylbenzimidazole
CID 83418423
(2S)-6-(4-amino-2,5-difluorophenyl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one
CID 126717558
3,4,7-trimethyl-2,3-dihydro-1,4-benzoxazine
CID 83752703
3-(4-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 14268537
1-cyclopropyl-4-fluoro-2-methyl-6-methylsulfanylbenzimidazole
CID 138649034
2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol
CID 170440350

Frequently Asked Questions

What is the IUPAC name of (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 177312182) is (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1nc2c(F)ccc3c2n1[C@@H](C)CO3.
What is the InChIKey of (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is BEXFTQSFSYKVMX-LURJTMIESA-N. The full InChI is InChI=1S/C11H11FN2O/c1-6-5-15-9-4-3-8(12)10-11(9)14(6)7(2)13-10/h3-4,6H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 206.22 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 177312182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).