(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one

C25H30FN3O2 — CID 14304653

IUPAC(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
SMILESO=C1Nc2cc3c(cc2O[C@@H]1CCCN1CCN(c2ccc(F)cc2)CC1)CCCC3
InChIInChI=1S/C25H30FN3O2/c26-20-7-9-21(10-8-20)29-14-12-28(13-15-29)11-3-6-23-25(30)27-22-16-18-4-1-2-5-19(18)17-24(22)31-23/h7-10,16-17,23H,1-6,11-15H2,(H,27,30)/t23-/m1/s1
InChIKeyYPRYWUPBCRXWCZ-HSZRJFAPSA-N
MW423.53 g/mol
LogP4.01
Rot. Bonds5

About (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one

(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one (PubChem CID 14304653) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
PubChem CID14304653
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
SMILESO=C1Nc2cc3c(cc2O[C@@H]1CCCN1CCN(c2ccc(F)cc2)CC1)CCCC3
InChIInChI=1S/C25H30FN3O2/c26-20-7-9-21(10-8-20)29-14-12-28(13-15-29)11-3-6-23-25(30)27-22-16-18-4-1-2-5-19(18)17-24(22)31-23/h7-10,16-17,23H,1-6,11-15H2,(H,27,30)/t23-/m1/s1
InChIKeyYPRYWUPBCRXWCZ-HSZRJFAPSA-N
XLogP4.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
The IUPAC name of (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one (CID 14304653) is (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one.
What is the SMILES notation for (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
The canonical SMILES for (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one is O=C1Nc2cc3c(cc2O[C@@H]1CCCN1CCN(c2ccc(F)cc2)CC1)CCCC3.
What is the InChIKey of (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
The InChIKey is YPRYWUPBCRXWCZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30FN3O2/c26-20-7-9-21(10-8-20)29-14-12-28(13-15-29)11-3-6-23-25(30)27-22-16-18-4-1-2-5-19(18)17-24(22)31-23/h7-10,16-17,23H,1-6,11-15H2,(H,27,30)/t23-/m1/s1.
What are the key properties of (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one?
(2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one has a molecular weight of 423.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one is sourced from PubChem (CID 14304653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).