[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone

C31H29FN4O5S — CID 56646559

IUPAC[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCN1CCOc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(-c5ccc(Oc6ccc(F)cc6)cc5)n4)CC3)ccc21
InChIInChI=1S/C31H29FN4O5S/c1-34-19-20-40-30-21-26(13-14-29(30)34)42(38,39)36-17-15-35(16-18-36)31(37)28-4-2-3-27(33-28)22-5-9-24(10-6-22)41-25-11-7-23(32)8-12-25/h2-14,21H,15-20H2,1H3
InChIKeyJVGWOOSTHQTXNO-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.66
Rot. Bonds6

About [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone

[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 56646559) has the molecular formula C31H29FN4O5S and a molecular weight of 588.66 g/mol. Its IUPAC name is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID56646559
Molecular FormulaC31H29FN4O5S
Molecular Weight588.66 g/mol
Exact Mass588.18
IUPAC Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone
SMILESCN1CCOc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(-c5ccc(Oc6ccc(F)cc6)cc5)n4)CC3)ccc21
InChIInChI=1S/C31H29FN4O5S/c1-34-19-20-40-30-21-26(13-14-29(30)34)42(38,39)36-17-15-35(16-18-36)31(37)28-4-2-3-27(33-28)22-5-9-24(10-6-22)41-25-11-7-23(32)8-12-25/h2-14,21H,15-20H2,1H3
InChIKeyJVGWOOSTHQTXNO-UHFFFAOYSA-N
XLogP4.66
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone (CID 56646559) is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone is CN1CCOc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(-c5ccc(Oc6ccc(F)cc6)cc5)n4)CC3)ccc21.
What is the InChIKey of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is JVGWOOSTHQTXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-34-19-20-40-30-21-26(13-14-29(30)34)42(38,39)36-17-15-35(16-18-36)31(37)28-4-2-3-27(33-28)22-5-9-24(10-6-22)41-25-11-7-23(32)8-12-25/h2-14,21H,15-20H2,1H3.
What are the key properties of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone?
[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 588.66 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 56646559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).