(5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C21H19ClFN3O2 — CID 20916448

IUPAC(5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2c(Cl)ccc3c2n1CCO3)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H19ClFN3O2/c22-15-5-6-19-20-14(15)13-18(26(20)11-12-28-19)21(27)25-9-7-24(8-10-25)17-4-2-1-3-16(17)23/h1-6,13H,7-12H2
InChIKeyDTAIYYCKBVLQDN-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.79
Rot. Bonds2

About (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 20916448) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID20916448
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name(5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2c(Cl)ccc3c2n1CCO3)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H19ClFN3O2/c22-15-5-6-19-20-14(15)13-18(26(20)11-12-28-19)21(27)25-9-7-24(8-10-25)17-4-2-1-3-16(17)23/h1-6,13H,7-12H2
InChIKeyDTAIYYCKBVLQDN-UHFFFAOYSA-N
XLogP3.79
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 20916448) is (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cc2c(Cl)ccc3c2n1CCO3)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is DTAIYYCKBVLQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-15-5-6-19-20-14(15)13-18(26(20)11-12-28-19)21(27)25-9-7-24(8-10-25)17-4-2-1-3-16(17)23/h1-6,13H,7-12H2.
What are the key properties of (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 399.85 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20916448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).