(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone

C23H23FN2O3 — CID 15030128

IUPAC(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
SMILESCc1c(C(=O)c2ccccc2F)c2cccc3c2n1C(CN1CCOCC1)CO3
InChIInChI=1S/C23H23FN2O3/c1-15-21(23(27)17-5-2-3-7-19(17)24)18-6-4-8-20-22(18)26(15)16(14-29-20)13-25-9-11-28-12-10-25/h2-8,16H,9-14H2,1H3
InChIKeyPEWDBMDNBJCPSY-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.59
Rot. Bonds4

About (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone

(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone (PubChem CID 15030128) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
PubChem CID15030128
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
SMILESCc1c(C(=O)c2ccccc2F)c2cccc3c2n1C(CN1CCOCC1)CO3
InChIInChI=1S/C23H23FN2O3/c1-15-21(23(27)17-5-2-3-7-19(17)24)18-6-4-8-20-22(18)26(15)16(14-29-20)13-25-9-11-28-12-10-25/h2-8,16H,9-14H2,1H3
InChIKeyPEWDBMDNBJCPSY-UHFFFAOYSA-N
XLogP3.59
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone (CID 15030128) is (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone is Cc1c(C(=O)c2ccccc2F)c2cccc3c2n1C(CN1CCOCC1)CO3.
What is the InChIKey of (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone?
The InChIKey is PEWDBMDNBJCPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-15-21(23(27)17-5-2-3-7-19(17)24)18-6-4-8-20-22(18)26(15)16(14-29-20)13-25-9-11-28-12-10-25/h2-8,16H,9-14H2,1H3.
What are the key properties of (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone?
(2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone is sourced from PubChem (CID 15030128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).